SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1117v2-7a7f0b5d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1117v2-7a7f0b5d/inputs/seq.fa: 1 curr_seq: _UUGGGUUCCCUCACCCCAAUCAUAAAAAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGGGUUCCCUCACCCCAAUCAUAAAAAGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/R1117v2-7a7f0b5d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1117v2-7a7f0b5d/inputs/seq.fa: 1 curr_seq: _UUGGGUUCCCUCACCCCAAUCAUAAAAAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGGGUUCCCUCACCCCAAUCAUAAAAAGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1117v2-7a7f0b5d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1117v2-7a7f0b5d/inputs/seq.fa: 1 curr_seq: _UUGGGUUCCCUCACCCCAAUCAUAAAAAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGGGUUCCCUCACCCCAAUCAUAAAAAGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1117v2-7a7f0b5d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1117v2-7a7f0b5d/inputs/seq.fa: 1 curr_seq: _UUGGGUUCCCUCACCCCAAUCAUAAAAAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGGGUUCCCUCACCCCAAUCAUAAAAAGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1117v2-7a7f0b5d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1117v2-7a7f0b5d/inputs/seq.fa: 1 curr_seq: _UUGGGUUCCCUCACCCCAAUCAUAAAAAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGGGUUCCCUCACCCCAAUCAUAAAAAGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1117v2-7a7f0b5d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1117v2-7a7f0b5d/inputs/seq.fa: 1 curr_seq: _UUGGGUUCCCUCACCCCAAUCAUAAAAAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGGGUUCCCUCACCCCAAUCAUAAAAAGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1117v2-7a7f0b5d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1117v2-7a7f0b5d/inputs/seq.fa: 1 curr_seq: _UUGGGUUCCCUCACCCCAAUCAUAAAAAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGGGUUCCCUCACCCCAAUCAUAAAAAGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1117v2-7a7f0b5d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1117v2-7a7f0b5d/inputs/seq.fa: 1 curr_seq: _UUGGGUUCCCUCACCCCAAUCAUAAAAAGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGGGUUCCCUCACCCCAAUCAUAAAAAGG 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 30 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: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -112.950288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.950288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950288 (E_RNA) where: Base-Base interactions energy: -1.536 where: short stacking energy: -1.536 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: -112.950288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.950288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950288 (E_RNA) where: Base-Base interactions energy: -1.536 where: short stacking energy: -1.536 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: -112.950288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.950288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950288 (E_RNA) where: Base-Base interactions energy: -1.536 where: short stacking energy: -1.536 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: -112.950288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.950288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950288 (E_RNA) where: Base-Base interactions energy: -1.536 where: short stacking energy: -1.536 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: -112.950288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.950288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950288 (E_RNA) where: Base-Base interactions energy: -1.536 where: short stacking energy: -1.536 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: -112.950288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.950288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950288 (E_RNA) where: Base-Base interactions energy: -1.536 where: short stacking energy: -1.536 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: -112.950288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.950288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950288 (E_RNA) where: Base-Base interactions energy: -1.536 where: short stacking energy: -1.536 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -112.950288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.950288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950288 (E_RNA) where: Base-Base interactions energy: -1.536 where: short stacking energy: -1.536 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -139.971481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.971481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.971481 (E_RNA) where: Base-Base interactions energy: -51.843 where: short stacking energy: -51.843 Base-Backbone interact. energy: -0.004 local terms energy: -88.123849 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -17.130 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: -118.941226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.941226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.941226 (E_RNA) where: Base-Base interactions energy: -45.098 where: short stacking energy: -45.098 Base-Backbone interact. energy: 0.350 local terms energy: -74.193557 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -2.872 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: 2 Temperature: 1.028571 Total energy: -115.215893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.215893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.215893 (E_RNA) where: Base-Base interactions energy: -37.814 where: short stacking energy: -37.814 Base-Backbone interact. energy: -0.002 local terms energy: -77.400098 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -6.532 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: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: -133.155550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.155550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.155550 (E_RNA) where: Base-Base interactions energy: -46.371 where: short stacking energy: -43.535 Base-Backbone interact. energy: -0.007 local terms energy: -86.777724 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -112.155477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.155477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.155477 (E_RNA) where: Base-Base interactions energy: -1.315 where: short stacking energy: -1.315 Base-Backbone interact. energy: -0.000 local terms energy: -110.840536 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -113.362377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.362377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.362377 (E_RNA) where: Base-Base interactions energy: -9.609 where: short stacking energy: -9.609 Base-Backbone interact. energy: -0.000 local terms energy: -103.753153 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -8.197 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: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: -112.106720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.106720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.106720 (E_RNA) where: Base-Base interactions energy: -1.307 where: short stacking energy: -1.307 Base-Backbone interact. energy: -0.000 local terms energy: -110.799586 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -112.108020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.108020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.108020 (E_RNA) where: Base-Base interactions energy: -1.308 where: short stacking energy: -1.308 Base-Backbone interact. energy: -0.000 local terms energy: -110.799586 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -158.441562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.441562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.441562 (E_RNA) where: Base-Base interactions energy: -67.215 where: short stacking energy: -67.215 Base-Backbone interact. energy: -0.001 local terms energy: -91.224873 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -14.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -141.914220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.914220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.914220 (E_RNA) where: Base-Base interactions energy: -53.040 where: short stacking energy: -53.040 Base-Backbone interact. energy: -0.142 local terms energy: -88.732294 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -12.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -140.090015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.090015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.090015 (E_RNA) where: Base-Base interactions energy: -56.656 where: short stacking energy: -56.656 Base-Backbone interact. energy: -0.101 local terms energy: -83.332754 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -8.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -125.872069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.872069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.872069 (E_RNA) where: Base-Base interactions energy: -40.744 where: short stacking energy: -40.744 Base-Backbone interact. energy: -0.223 local terms energy: -84.904723 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -117.934992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.934992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.934992 (E_RNA) where: Base-Base interactions energy: -45.899 where: short stacking energy: -45.899 Base-Backbone interact. energy: -0.262 local terms energy: -71.773758 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -134.997304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.997304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.997304 (E_RNA) where: Base-Base interactions energy: -54.467 where: short stacking energy: -54.467 Base-Backbone interact. energy: -0.003 local terms energy: -80.526928 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -9.121 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: 6 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -96.089753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.089753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.089753 (E_RNA) where: Base-Base interactions energy: -25.445 where: short stacking energy: -24.951 Base-Backbone interact. energy: -0.199 local terms energy: -70.445564 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -107.480615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.480615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.480615 (E_RNA) where: Base-Base interactions energy: -40.889 where: short stacking energy: -40.297 Base-Backbone interact. energy: -0.476 local terms energy: -66.116017 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -9.927 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -144.425739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.425739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.425739 (E_RNA) where: Base-Base interactions energy: -55.905 where: short stacking energy: -55.905 Base-Backbone interact. energy: 0.239 local terms energy: -88.759690 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -11.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -156.775853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.775853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.775853 (E_RNA) where: Base-Base interactions energy: -64.176 where: short stacking energy: -63.259 Base-Backbone interact. energy: -0.032 local terms energy: -92.567594 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -15.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -113.096193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.096193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.096193 (E_RNA) where: Base-Base interactions energy: -38.461 where: short stacking energy: -38.461 Base-Backbone interact. energy: 0.799 local terms energy: -75.434173 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -147.717988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.717988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.717988 (E_RNA) where: Base-Base interactions energy: -62.273 where: short stacking energy: -61.411 Base-Backbone interact. energy: -0.128 local terms energy: -85.317617 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -12.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -121.013233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.013233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.013233 (E_RNA) where: Base-Base interactions energy: -46.188 where: short stacking energy: -45.737 Base-Backbone interact. energy: 1.047 local terms energy: -75.872470 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -114.628459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.628459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.628459 (E_RNA) where: Base-Base interactions energy: -49.253 where: short stacking energy: -49.253 Base-Backbone interact. energy: -0.178 local terms energy: -65.197358 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -89.942539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.942539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.942539 (E_RNA) where: Base-Base interactions energy: -34.319 where: short stacking energy: -30.292 Base-Backbone interact. energy: -0.218 local terms energy: -55.405485 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: 0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -81.470244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.470244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.470244 (E_RNA) where: Base-Base interactions energy: -15.712 where: short stacking energy: -15.712 Base-Backbone interact. energy: -0.126 local terms energy: -65.631766 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: 1.454 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -146.394962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.394962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.394962 (E_RNA) where: Base-Base interactions energy: -58.549 where: short stacking energy: -58.549 Base-Backbone interact. energy: -0.037 local terms energy: -87.809788 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -11.534 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: 4 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -120.920136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.920136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.920136 (E_RNA) where: Base-Base interactions energy: -48.368 where: short stacking energy: -47.856 Base-Backbone interact. energy: -0.252 local terms energy: -72.300322 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -11.467 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: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -121.917450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.917450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.917450 (E_RNA) where: Base-Base interactions energy: -54.150 where: short stacking energy: -51.863 Base-Backbone interact. energy: 1.752 local terms energy: -69.519935 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -128.252276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.252276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.252276 (E_RNA) where: Base-Base interactions energy: -47.125 where: short stacking energy: -45.626 Base-Backbone interact. energy: -0.198 local terms energy: -80.930000 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -9.746 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: 5 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -98.652522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.652522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.652522 (E_RNA) where: Base-Base interactions energy: -35.673 where: short stacking energy: -28.263 Base-Backbone interact. energy: 0.015 local terms energy: -62.994633 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -9.266 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: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -113.716953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.716953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.716953 (E_RNA) where: Base-Base interactions energy: -38.176 where: short stacking energy: -37.503 Base-Backbone interact. energy: -0.114 local terms energy: -75.426396 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -101.129136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.129136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.129136 (E_RNA) where: Base-Base interactions energy: -32.574 where: short stacking energy: -26.204 Base-Backbone interact. energy: -0.245 local terms energy: -68.310605 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -10.680 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: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -87.236956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.236956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.236956 (E_RNA) where: Base-Base interactions energy: -33.997 where: short stacking energy: -33.997 Base-Backbone interact. energy: 0.766 local terms energy: -54.006402 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: 1.487 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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -146.834618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.834618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.834618 (E_RNA) where: Base-Base interactions energy: -62.099 where: short stacking energy: -57.449 Base-Backbone interact. energy: -0.043 local terms energy: -84.693220 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -11.254 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: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -132.828262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.828262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.828262 (E_RNA) where: Base-Base interactions energy: -54.359 where: short stacking energy: -51.165 Base-Backbone interact. energy: 0.322 local terms energy: -78.791291 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -8.157 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: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -137.157765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.157765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.157765 (E_RNA) where: Base-Base interactions energy: -61.396 where: short stacking energy: -57.638 Base-Backbone interact. energy: -0.189 local terms energy: -75.572467 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -8.816 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -129.866366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.866366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.866366 (E_RNA) where: Base-Base interactions energy: -51.803 where: short stacking energy: -43.868 Base-Backbone interact. energy: -0.229 local terms energy: -77.834719 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -114.912465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.912465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.912465 (E_RNA) where: Base-Base interactions energy: -41.066 where: short stacking energy: -41.066 Base-Backbone interact. energy: 0.205 local terms energy: -74.052287 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -107.547668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.547668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.547668 (E_RNA) where: Base-Base interactions energy: -42.811 where: short stacking energy: -31.561 Base-Backbone interact. energy: -0.221 local terms energy: -64.515823 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -89.754836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.754836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.754836 (E_RNA) where: Base-Base interactions energy: -28.835 where: short stacking energy: -24.707 Base-Backbone interact. energy: 1.700 local terms energy: -62.619885 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: 1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -79.817327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.817327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.817327 (E_RNA) where: Base-Base interactions energy: -25.344 where: short stacking energy: -25.744 Base-Backbone interact. energy: -0.470 local terms energy: -54.002959 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -8.751 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: 2.633 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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -149.349317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.349317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.349317 (E_RNA) where: Base-Base interactions energy: -48.746 where: short stacking energy: -46.547 Base-Backbone interact. energy: -0.054 local terms energy: -100.549469 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -134.599129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.599129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.599129 (E_RNA) where: Base-Base interactions energy: -54.966 where: short stacking energy: -53.046 Base-Backbone interact. energy: -0.744 local terms energy: -78.889046 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -10.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -133.568306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.568306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.568306 (E_RNA) where: Base-Base interactions energy: -48.529 where: short stacking energy: -48.095 Base-Backbone interact. energy: -0.209 local terms energy: -84.829574 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -124.274663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.274663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.274663 (E_RNA) where: Base-Base interactions energy: -44.883 where: short stacking energy: -42.320 Base-Backbone interact. energy: -0.275 local terms energy: -79.116675 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -117.574495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.574495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.574495 (E_RNA) where: Base-Base interactions energy: -39.102 where: short stacking energy: -39.102 Base-Backbone interact. energy: 0.032 local terms energy: -78.504559 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -9.988 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: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -92.530077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.530077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.530077 (E_RNA) where: Base-Base interactions energy: -36.783 where: short stacking energy: -26.523 Base-Backbone interact. energy: 5.347 local terms energy: -61.093536 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -13.923 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: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -102.038596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.038596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.038596 (E_RNA) where: Base-Base interactions energy: -32.600 where: short stacking energy: -28.445 Base-Backbone interact. energy: -0.420 local terms energy: -69.018273 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -84.141446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.141446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.141446 (E_RNA) where: Base-Base interactions energy: -18.445 where: short stacking energy: -11.030 Base-Backbone interact. energy: -0.985 local terms energy: -64.711775 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: 4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -156.222481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.222481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.222481 (E_RNA) where: Base-Base interactions energy: -68.436 where: short stacking energy: -68.436 Base-Backbone interact. energy: -0.016 local terms energy: -87.770637 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -14.314 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -146.776382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.776382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.776382 (E_RNA) where: Base-Base interactions energy: -56.320 where: short stacking energy: -55.232 Base-Backbone interact. energy: -0.372 local terms energy: -90.084817 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -12.534 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: 3 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -129.340985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.340985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.340985 (E_RNA) where: Base-Base interactions energy: -48.437 where: short stacking energy: -46.495 Base-Backbone interact. energy: -0.123 local terms energy: -80.780572 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -8.925 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: 8 Temperature: 1.092857 Total energy: -128.575612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.575612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.575612 (E_RNA) where: Base-Base interactions energy: -57.461 where: short stacking energy: -46.824 Base-Backbone interact. energy: 1.332 local terms energy: -72.446909 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -7.916 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: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -107.581702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.581702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.581702 (E_RNA) where: Base-Base interactions energy: -43.052 where: short stacking energy: -27.562 Base-Backbone interact. energy: -0.295 local terms energy: -64.234427 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -12.353 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: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -114.987286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.987286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.987286 (E_RNA) where: Base-Base interactions energy: -49.182 where: short stacking energy: -45.544 Base-Backbone interact. energy: 0.652 local terms energy: -66.457568 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -9.722 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: 8 Temperature: 1.285714 Total energy: -78.026056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.026056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.026056 (E_RNA) where: Base-Base interactions energy: -14.416 where: short stacking energy: -11.538 Base-Backbone interact. energy: -0.461 local terms energy: -63.148967 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: 8.769 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: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -78.592796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.592796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.592796 (E_RNA) where: Base-Base interactions energy: -26.136 where: short stacking energy: -24.091 Base-Backbone interact. energy: -0.114 local terms energy: -52.342744 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -9.507 flat angles P-C4'-P energy: -10.316 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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -178.600904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.600904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.600904 (E_RNA) where: Base-Base interactions energy: -71.001 where: short stacking energy: -69.942 Base-Backbone interact. energy: -0.162 local terms energy: -107.438180 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -23.096 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: 3 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -137.699154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.699154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.699154 (E_RNA) where: Base-Base interactions energy: -62.191 where: short stacking energy: -62.191 Base-Backbone interact. energy: -0.233 local terms energy: -75.275077 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -10.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -134.205678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.205678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.205678 (E_RNA) where: Base-Base interactions energy: -50.667 where: short stacking energy: -44.115 Base-Backbone interact. energy: -0.620 local terms energy: -82.918318 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -4.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -143.763466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.763466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.763466 (E_RNA) where: Base-Base interactions energy: -60.073 where: short stacking energy: -48.825 Base-Backbone interact. energy: -0.156 local terms energy: -83.534544 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -6.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -119.163126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.163126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.163126 (E_RNA) where: Base-Base interactions energy: -50.467 where: short stacking energy: -43.530 Base-Backbone interact. energy: 1.961 local terms energy: -70.656872 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -98.709154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.709154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.709154 (E_RNA) where: Base-Base interactions energy: -27.719 where: short stacking energy: -27.130 Base-Backbone interact. energy: -0.634 local terms energy: -70.355437 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -81.331405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.331405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.331405 (E_RNA) where: Base-Base interactions energy: -24.224 where: short stacking energy: -24.224 Base-Backbone interact. energy: -0.052 local terms energy: -57.056084 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -11.436 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: 4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -91.578799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.578799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.578799 (E_RNA) where: Base-Base interactions energy: -36.252 where: short stacking energy: -28.649 Base-Backbone interact. energy: 0.489 local terms energy: -55.815841 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -165.518538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.518538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.518538 (E_RNA) where: Base-Base interactions energy: -75.273 where: short stacking energy: -73.158 Base-Backbone interact. energy: -0.053 local terms energy: -90.192103 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -142.008172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.008172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.008172 (E_RNA) where: Base-Base interactions energy: -53.964 where: short stacking energy: -49.881 Base-Backbone interact. energy: -0.403 local terms energy: -87.641335 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -139.931062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.931062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.931062 (E_RNA) where: Base-Base interactions energy: -59.560 where: short stacking energy: -52.660 Base-Backbone interact. energy: -0.409 local terms energy: -79.961825 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -12.136 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -14.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -119.424447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.424447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.424447 (E_RNA) where: Base-Base interactions energy: -36.982 where: short stacking energy: -35.955 Base-Backbone interact. energy: -0.326 local terms energy: -82.115976 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -1.277 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: 7 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -106.799514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.799514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.799514 (E_RNA) where: Base-Base interactions energy: -42.604 where: short stacking energy: -38.048 Base-Backbone interact. energy: 1.741 local terms energy: -65.936046 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -9.379 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -9.083 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: 6 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -95.936633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.936633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.936633 (E_RNA) where: Base-Base interactions energy: -27.587 where: short stacking energy: -18.086 Base-Backbone interact. energy: -0.833 local terms energy: -67.516188 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: 2.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -93.613197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.613197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.613197 (E_RNA) where: Base-Base interactions energy: -31.333 where: short stacking energy: -31.333 Base-Backbone interact. energy: -0.506 local terms energy: -61.774685 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -83.072798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.072798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.072798 (E_RNA) where: Base-Base interactions energy: -18.979 where: short stacking energy: -15.845 Base-Backbone interact. energy: 1.310 local terms energy: -65.403137 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: 1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -154.820161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.820161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.820161 (E_RNA) where: Base-Base interactions energy: -59.065 where: short stacking energy: -58.030 Base-Backbone interact. energy: -1.172 local terms energy: -94.583211 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -9.703 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: 2 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -168.027622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.027622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.027622 (E_RNA) where: Base-Base interactions energy: -85.335 where: short stacking energy: -62.269 Base-Backbone interact. energy: 1.355 local terms energy: -84.047968 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -12.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -118.366605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.366605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.366605 (E_RNA) where: Base-Base interactions energy: -41.164 where: short stacking energy: -41.164 Base-Backbone interact. energy: -0.109 local terms energy: -77.093245 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -131.978143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.978143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.978143 (E_RNA) where: Base-Base interactions energy: -53.117 where: short stacking energy: -52.372 Base-Backbone interact. energy: -0.178 local terms energy: -78.683496 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -92.207139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.207139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.207139 (E_RNA) where: Base-Base interactions energy: -38.421 where: short stacking energy: -26.463 Base-Backbone interact. energy: -0.654 local terms energy: -53.131920 where: bonds (distance) C4'-P energy: -10.118 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -11.274 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: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -100.866952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.866952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.866952 (E_RNA) where: Base-Base interactions energy: -28.756 where: short stacking energy: -26.261 Base-Backbone interact. energy: -0.163 local terms energy: -71.947546 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -3.942 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: 6 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -109.282552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.282552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.282552 (E_RNA) where: Base-Base interactions energy: -41.236 where: short stacking energy: -39.654 Base-Backbone interact. energy: -0.093 local terms energy: -67.953890 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -10.027 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -78.282593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.282593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.282593 (E_RNA) where: Base-Base interactions energy: -20.115 where: short stacking energy: -18.730 Base-Backbone interact. energy: -0.244 local terms energy: -57.924234 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: 6.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -188.949320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.949320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.949320 (E_RNA) where: Base-Base interactions energy: -96.359 where: short stacking energy: -70.968 Base-Backbone interact. energy: -0.047 local terms energy: -92.542995 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -152.536638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.536638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.536638 (E_RNA) where: Base-Base interactions energy: -63.953 where: short stacking energy: -63.953 Base-Backbone interact. energy: -0.334 local terms energy: -88.249122 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -16.263 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: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -154.483802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.483802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.483802 (E_RNA) where: Base-Base interactions energy: -72.074 where: short stacking energy: -38.280 Base-Backbone interact. energy: 0.493 local terms energy: -82.903001 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -6.397 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: 3 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -116.195973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.195973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.195973 (E_RNA) where: Base-Base interactions energy: -44.986 where: short stacking energy: -39.465 Base-Backbone interact. energy: -0.104 local terms energy: -71.106445 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -6.562 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: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -114.493215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.493215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.493215 (E_RNA) where: Base-Base interactions energy: -52.731 where: short stacking energy: -52.731 Base-Backbone interact. energy: 0.200 local terms energy: -61.962666 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -3.360 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: 7 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -104.624830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.624830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.624830 (E_RNA) where: Base-Base interactions energy: -28.038 where: short stacking energy: -27.171 Base-Backbone interact. energy: -0.628 local terms energy: -75.958673 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -95.547888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.547888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.547888 (E_RNA) where: Base-Base interactions energy: -29.551 where: short stacking energy: -29.551 Base-Backbone interact. energy: -0.454 local terms energy: -65.542187 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -6.987 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: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -75.779418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.779418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.779418 (E_RNA) where: Base-Base interactions energy: -24.598 where: short stacking energy: -19.208 Base-Backbone interact. energy: 0.271 local terms energy: -51.453259 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: 5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -202.571658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.571658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.571658 (E_RNA) where: Base-Base interactions energy: -105.680 where: short stacking energy: -75.125 Base-Backbone interact. energy: 0.011 local terms energy: -96.902913 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -16.820 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: 4 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -155.342123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.342123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.342123 (E_RNA) where: Base-Base interactions energy: -72.808 where: short stacking energy: -52.561 Base-Backbone interact. energy: -0.743 local terms energy: -81.791149 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -165.315908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.315908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.315908 (E_RNA) where: Base-Base interactions energy: -92.693 where: short stacking energy: -57.772 Base-Backbone interact. energy: -0.591 local terms energy: -72.032200 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -117.505539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.505539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.505539 (E_RNA) where: Base-Base interactions energy: -53.133 where: short stacking energy: -43.345 Base-Backbone interact. energy: 0.250 local terms energy: -64.622317 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -130.117431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.117431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.117431 (E_RNA) where: Base-Base interactions energy: -51.424 where: short stacking energy: -37.177 Base-Backbone interact. energy: -0.109 local terms energy: -78.585008 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -119.990598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.990598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.990598 (E_RNA) where: Base-Base interactions energy: -46.086 where: short stacking energy: -38.069 Base-Backbone interact. energy: -0.035 local terms energy: -73.869705 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -10.841 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: 6 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -97.603770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.603770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.603770 (E_RNA) where: Base-Base interactions energy: -29.249 where: short stacking energy: -29.774 Base-Backbone interact. energy: 0.265 local terms energy: -68.619794 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -97.047812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.047812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.047812 (E_RNA) where: Base-Base interactions energy: -34.265 where: short stacking energy: -34.265 Base-Backbone interact. energy: 2.919 local terms energy: -65.701910 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: 0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -198.491753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.491753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.491753 (E_RNA) where: Base-Base interactions energy: -102.538 where: short stacking energy: -69.985 Base-Backbone interact. energy: 0.457 local terms energy: -96.410732 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -149.586204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.586204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.586204 (E_RNA) where: Base-Base interactions energy: -59.109 where: short stacking energy: -51.571 Base-Backbone interact. energy: -1.026 local terms energy: -89.450694 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -167.371630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.371630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.371630 (E_RNA) where: Base-Base interactions energy: -81.986 where: short stacking energy: -54.983 Base-Backbone interact. energy: 2.287 local terms energy: -87.672627 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -12.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -116.670018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.670018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.670018 (E_RNA) where: Base-Base interactions energy: -37.792 where: short stacking energy: -37.792 Base-Backbone interact. energy: -0.244 local terms energy: -78.633206 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -6.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -149.277137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.277137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.277137 (E_RNA) where: Base-Base interactions energy: -72.061 where: short stacking energy: -65.238 Base-Backbone interact. energy: -0.395 local terms energy: -76.820985 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -16.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -100.125058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.125058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.125058 (E_RNA) where: Base-Base interactions energy: -40.584 where: short stacking energy: -35.504 Base-Backbone interact. energy: -0.401 local terms energy: -59.140607 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -8.454 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -111.635217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.635217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.635217 (E_RNA) where: Base-Base interactions energy: -41.085 where: short stacking energy: -40.694 Base-Backbone interact. energy: -0.201 local terms energy: -70.348978 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -82.596478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.596478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.596478 (E_RNA) where: Base-Base interactions energy: -20.046 where: short stacking energy: -19.496 Base-Backbone interact. energy: -0.759 local terms energy: -61.791925 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: 4.140 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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -212.209278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.209278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.209278 (E_RNA) where: Base-Base interactions energy: -116.514 where: short stacking energy: -76.838 Base-Backbone interact. energy: -0.591 local terms energy: -95.104688 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -173.922974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.922974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.922974 (E_RNA) where: Base-Base interactions energy: -90.198 where: short stacking energy: -67.017 Base-Backbone interact. energy: -0.341 local terms energy: -83.384475 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -149.635192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.635192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.635192 (E_RNA) where: Base-Base interactions energy: -79.491 where: short stacking energy: -55.624 Base-Backbone interact. energy: -0.487 local terms energy: -69.657696 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -137.109380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.109380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.109380 (E_RNA) where: Base-Base interactions energy: -57.782 where: short stacking energy: -41.977 Base-Backbone interact. energy: -0.149 local terms energy: -79.178306 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -9.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -107.824231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.824231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.824231 (E_RNA) where: Base-Base interactions energy: -40.018 where: short stacking energy: -39.351 Base-Backbone interact. energy: -1.531 local terms energy: -66.274976 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -85.193988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.193988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.193988 (E_RNA) where: Base-Base interactions energy: -20.677 where: short stacking energy: -20.677 Base-Backbone interact. energy: 2.951 local terms energy: -67.468371 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: 6.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -103.777687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.777687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.777687 (E_RNA) where: Base-Base interactions energy: -43.823 where: short stacking energy: -40.773 Base-Backbone interact. energy: -0.256 local terms energy: -59.699034 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -3.027 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: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -83.872993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.872993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.872993 (E_RNA) where: Base-Base interactions energy: -32.558 where: short stacking energy: -25.928 Base-Backbone interact. energy: -0.756 local terms energy: -50.558886 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -213.508910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.508910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.508910 (E_RNA) where: Base-Base interactions energy: -119.945 where: short stacking energy: -77.688 Base-Backbone interact. energy: -1.401 local terms energy: -92.162868 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -10.049 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: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -154.655351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.655351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.655351 (E_RNA) where: Base-Base interactions energy: -74.712 where: short stacking energy: -51.680 Base-Backbone interact. energy: -1.657 local terms energy: -78.286518 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -11.422 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: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -160.679984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.679984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.679984 (E_RNA) where: Base-Base interactions energy: -73.331 where: short stacking energy: -53.082 Base-Backbone interact. energy: 0.673 local terms energy: -88.022309 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -11.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -124.796583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.796583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.796583 (E_RNA) where: Base-Base interactions energy: -52.977 where: short stacking energy: -39.372 Base-Backbone interact. energy: 0.342 local terms energy: -72.161459 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -4.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -113.514519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.514519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.514519 (E_RNA) where: Base-Base interactions energy: -48.592 where: short stacking energy: -31.391 Base-Backbone interact. energy: 0.981 local terms energy: -65.903423 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -5.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -115.188535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.188535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.188535 (E_RNA) where: Base-Base interactions energy: -41.346 where: short stacking energy: -41.346 Base-Backbone interact. energy: 0.198 local terms energy: -74.040445 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -3.686 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: 16 Temperature: 1.285714 Total energy: -106.193130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.193130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.193130 (E_RNA) where: Base-Base interactions energy: -57.564 where: short stacking energy: -42.210 Base-Backbone interact. energy: -0.463 local terms energy: -48.166781 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -8.839 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -88.633605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.633605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.633605 (E_RNA) where: Base-Base interactions energy: -28.092 where: short stacking energy: -27.983 Base-Backbone interact. energy: -0.443 local terms energy: -60.098348 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -205.157989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.157989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.157989 (E_RNA) where: Base-Base interactions energy: -107.153 where: short stacking energy: -71.908 Base-Backbone interact. energy: -0.517 local terms energy: -97.488775 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -165.281703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.281703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.281703 (E_RNA) where: Base-Base interactions energy: -84.543 where: short stacking energy: -62.046 Base-Backbone interact. energy: -0.465 local terms energy: -80.274025 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -11.198 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: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -166.692649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.692649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.692649 (E_RNA) where: Base-Base interactions energy: -92.881 where: short stacking energy: -58.643 Base-Backbone interact. energy: -0.304 local terms energy: -73.507631 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -9.789 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: 17 Temperature: 1.092857 Total energy: -117.599266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.599266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.599266 (E_RNA) where: Base-Base interactions energy: -46.797 where: short stacking energy: -37.519 Base-Backbone interact. energy: 0.267 local terms energy: -71.069025 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -1.084 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: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -94.950242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.950242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.950242 (E_RNA) where: Base-Base interactions energy: -31.460 where: short stacking energy: -24.579 Base-Backbone interact. energy: -0.349 local terms energy: -63.141097 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -0.477 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: 8 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -103.575758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.575758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.575758 (E_RNA) where: Base-Base interactions energy: -42.107 where: short stacking energy: -27.759 Base-Backbone interact. energy: -0.304 local terms energy: -61.164297 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: 3.402 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: 5 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -101.276567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.276567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.276567 (E_RNA) where: Base-Base interactions energy: -38.521 where: short stacking energy: -31.738 Base-Backbone interact. energy: -0.564 local terms energy: -62.191657 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -10.155 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -82.533094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.533094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.533094 (E_RNA) where: Base-Base interactions energy: -29.142 where: short stacking energy: -25.288 Base-Backbone interact. energy: 1.179 local terms energy: -54.570242 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: 8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -175.015021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.015021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.015021 (E_RNA) where: Base-Base interactions energy: -87.175 where: short stacking energy: -64.686 Base-Backbone interact. energy: -0.586 local terms energy: -87.254031 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -7.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -188.051307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.051307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.051307 (E_RNA) where: Base-Base interactions energy: -106.155 where: short stacking energy: -63.317 Base-Backbone interact. energy: 3.158 local terms energy: -85.054036 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -10.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -139.579713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.579713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.579713 (E_RNA) where: Base-Base interactions energy: -56.109 where: short stacking energy: -46.386 Base-Backbone interact. energy: -0.269 local terms energy: -83.201259 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -186.274469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.274469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.274469 (E_RNA) where: Base-Base interactions energy: -104.026 where: short stacking energy: -64.716 Base-Backbone interact. energy: -0.628 local terms energy: -81.619896 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -11.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -108.053007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.053007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.053007 (E_RNA) where: Base-Base interactions energy: -38.513 where: short stacking energy: -31.841 Base-Backbone interact. energy: -0.287 local terms energy: -69.253239 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: 0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -91.839442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.839442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.839442 (E_RNA) where: Base-Base interactions energy: -41.408 where: short stacking energy: -35.501 Base-Backbone interact. energy: -0.372 local terms energy: -50.060102 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -98.262576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.262576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.262576 (E_RNA) where: Base-Base interactions energy: -37.781 where: short stacking energy: -33.933 Base-Backbone interact. energy: -0.467 local terms energy: -60.014478 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: 2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -104.279552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.279552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.279552 (E_RNA) where: Base-Base interactions energy: -37.757 where: short stacking energy: -30.430 Base-Backbone interact. energy: -0.481 local terms energy: -66.041890 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -14.806 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: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -177.795789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.795789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.795789 (E_RNA) where: Base-Base interactions energy: -93.469 where: short stacking energy: -73.907 Base-Backbone interact. energy: 0.861 local terms energy: -85.187855 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -10.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -194.997504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.997504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.997504 (E_RNA) where: Base-Base interactions energy: -104.431 where: short stacking energy: -54.956 Base-Backbone interact. energy: -0.485 local terms energy: -90.081258 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -9.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -146.859721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.859721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.859721 (E_RNA) where: Base-Base interactions energy: -61.980 where: short stacking energy: -55.713 Base-Backbone interact. energy: 0.142 local terms energy: -85.021876 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -13.557 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: 4 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -179.697211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.697211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.697211 (E_RNA) where: Base-Base interactions energy: -91.778 where: short stacking energy: -55.926 Base-Backbone interact. energy: -0.099 local terms energy: -87.820414 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -15.380 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: 8 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -101.312044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.312044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.312044 (E_RNA) where: Base-Base interactions energy: -31.120 where: short stacking energy: -28.868 Base-Backbone interact. energy: 0.080 local terms energy: -70.272476 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -2.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -94.360998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.360998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.360998 (E_RNA) where: Base-Base interactions energy: -29.843 where: short stacking energy: -29.843 Base-Backbone interact. energy: -0.267 local terms energy: -64.251305 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: 1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -91.898175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.898175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.898175 (E_RNA) where: Base-Base interactions energy: -29.979 where: short stacking energy: -29.979 Base-Backbone interact. energy: -0.591 local terms energy: -61.328072 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: 5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -82.806429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.806429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.806429 (E_RNA) where: Base-Base interactions energy: -27.513 where: short stacking energy: -27.513 Base-Backbone interact. energy: -0.091 local terms energy: -55.201743 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -185.611311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.611311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.611311 (E_RNA) where: Base-Base interactions energy: -93.339 where: short stacking energy: -67.455 Base-Backbone interact. energy: -0.072 local terms energy: -92.200049 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -16.546 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: 2 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -170.915809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.915809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.915809 (E_RNA) where: Base-Base interactions energy: -86.062 where: short stacking energy: -53.347 Base-Backbone interact. energy: -0.966 local terms energy: -83.887764 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -11.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -151.624529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.624529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.624529 (E_RNA) where: Base-Base interactions energy: -83.343 where: short stacking energy: -54.037 Base-Backbone interact. energy: -0.358 local terms energy: -67.923260 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -3.739 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: 3 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -156.064649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.064649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.064649 (E_RNA) where: Base-Base interactions energy: -86.929 where: short stacking energy: -59.949 Base-Backbone interact. energy: -0.220 local terms energy: -68.915931 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -12.143 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -9.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -95.824675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.824675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.824675 (E_RNA) where: Base-Base interactions energy: -29.771 where: short stacking energy: -24.746 Base-Backbone interact. energy: -0.188 local terms energy: -65.866136 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -1.067 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: 20 Temperature: 1.221429 Total energy: -98.600947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.600947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.600947 (E_RNA) where: Base-Base interactions energy: -27.149 where: short stacking energy: -27.149 Base-Backbone interact. energy: -0.128 local terms energy: -71.324403 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: 1.743 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: 6 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -92.745714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.745714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.745714 (E_RNA) where: Base-Base interactions energy: -19.972 where: short stacking energy: -21.072 Base-Backbone interact. energy: -0.370 local terms energy: -72.403777 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -5.308 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: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -80.588353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.588353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.588353 (E_RNA) where: Base-Base interactions energy: -22.745 where: short stacking energy: -22.654 Base-Backbone interact. energy: -0.274 local terms energy: -57.568794 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: 6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -186.585425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.585425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.585425 (E_RNA) where: Base-Base interactions energy: -100.439 where: short stacking energy: -65.961 Base-Backbone interact. energy: -0.062 local terms energy: -86.084439 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -168.352799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.352799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.352799 (E_RNA) where: Base-Base interactions energy: -99.397 where: short stacking energy: -53.595 Base-Backbone interact. energy: 0.443 local terms energy: -69.398115 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -8.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -175.362697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.362697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.362697 (E_RNA) where: Base-Base interactions energy: -103.575 where: short stacking energy: -40.695 Base-Backbone interact. energy: -0.205 local terms energy: -71.583339 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -131.238005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.238005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.238005 (E_RNA) where: Base-Base interactions energy: -56.926 where: short stacking energy: -36.140 Base-Backbone interact. energy: 0.876 local terms energy: -75.188071 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -113.368347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.368347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.368347 (E_RNA) where: Base-Base interactions energy: -34.992 where: short stacking energy: -34.255 Base-Backbone interact. energy: -0.319 local terms energy: -78.057306 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -15.575 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: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -93.743554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.743554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.743554 (E_RNA) where: Base-Base interactions energy: -27.472 where: short stacking energy: -27.472 Base-Backbone interact. energy: -0.144 local terms energy: -66.127893 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -93.118351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.118351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.118351 (E_RNA) where: Base-Base interactions energy: -31.758 where: short stacking energy: -31.338 Base-Backbone interact. energy: 0.439 local terms energy: -61.799728 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -1.963 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -83.156555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.156555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.156555 (E_RNA) where: Base-Base interactions energy: -15.935 where: short stacking energy: -16.243 Base-Backbone interact. energy: -0.413 local terms energy: -66.807955 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: 7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -189.147780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.147780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.147780 (E_RNA) where: Base-Base interactions energy: -100.938 where: short stacking energy: -61.299 Base-Backbone interact. energy: -0.408 local terms energy: -87.802601 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -9.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -170.667005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.667005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.667005 (E_RNA) where: Base-Base interactions energy: -91.911 where: short stacking energy: -67.518 Base-Backbone interact. energy: 1.447 local terms energy: -80.203739 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -10.267 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: 2 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -199.129601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.129601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.129601 (E_RNA) where: Base-Base interactions energy: -121.980 where: short stacking energy: -53.131 Base-Backbone interact. energy: -1.476 local terms energy: -75.674270 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -8.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -148.372303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.372303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.372303 (E_RNA) where: Base-Base interactions energy: -60.244 where: short stacking energy: -44.096 Base-Backbone interact. energy: -0.502 local terms energy: -87.626124 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -6.024 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: 22 Temperature: 1.157143 Total energy: -111.221978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.221978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.221978 (E_RNA) where: Base-Base interactions energy: -48.527 where: short stacking energy: -48.527 Base-Backbone interact. energy: -0.199 local terms energy: -62.496347 where: bonds (distance) C4'-P energy: -7.243 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -90.081323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.081323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.081323 (E_RNA) where: Base-Base interactions energy: -39.704 where: short stacking energy: -31.296 Base-Backbone interact. energy: -0.157 local terms energy: -50.220347 where: bonds (distance) C4'-P energy: -7.026 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: 3.608 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: 8 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -95.032473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.032473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.032473 (E_RNA) where: Base-Base interactions energy: -24.261 where: short stacking energy: -23.735 Base-Backbone interact. energy: -0.188 local terms energy: -70.584128 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -6.677 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: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -77.370760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.370760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.370760 (E_RNA) where: Base-Base interactions energy: -16.929 where: short stacking energy: -16.003 Base-Backbone interact. energy: -0.433 local terms energy: -60.008794 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: 1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -202.043218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.043218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.043218 (E_RNA) where: Base-Base interactions energy: -106.536 where: short stacking energy: -62.717 Base-Backbone interact. energy: -0.486 local terms energy: -95.021246 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -10.582 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: 2 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -191.201208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.201208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.201208 (E_RNA) where: Base-Base interactions energy: -122.134 where: short stacking energy: -44.679 Base-Backbone interact. energy: -0.374 local terms energy: -68.693157 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: 4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -152.433166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.433166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.433166 (E_RNA) where: Base-Base interactions energy: -75.383 where: short stacking energy: -47.023 Base-Backbone interact. energy: -0.484 local terms energy: -76.566952 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -14.841 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: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -127.626553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.626553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.626553 (E_RNA) where: Base-Base interactions energy: -51.757 where: short stacking energy: -51.857 Base-Backbone interact. energy: 1.852 local terms energy: -77.721372 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -129.736142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.736142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.736142 (E_RNA) where: Base-Base interactions energy: -70.426 where: short stacking energy: -46.733 Base-Backbone interact. energy: -0.149 local terms energy: -59.160725 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: 0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -112.934186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.934186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.934186 (E_RNA) where: Base-Base interactions energy: -41.318 where: short stacking energy: -34.818 Base-Backbone interact. energy: -0.467 local terms energy: -71.149400 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -89.642566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.642566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.642566 (E_RNA) where: Base-Base interactions energy: -30.639 where: short stacking energy: -28.759 Base-Backbone interact. energy: 1.319 local terms energy: -60.322334 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -9.798 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: 2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -79.975223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.975223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.975223 (E_RNA) where: Base-Base interactions energy: -23.973 where: short stacking energy: -18.691 Base-Backbone interact. energy: -0.146 local terms energy: -55.856472 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: 3.364 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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -198.999188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.999188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.999188 (E_RNA) where: Base-Base interactions energy: -110.679 where: short stacking energy: -65.637 Base-Backbone interact. energy: -0.282 local terms energy: -88.037602 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -216.992432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.992432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.992432 (E_RNA) where: Base-Base interactions energy: -133.563 where: short stacking energy: -57.367 Base-Backbone interact. energy: -0.450 local terms energy: -82.979417 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -148.739308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.739308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.739308 (E_RNA) where: Base-Base interactions energy: -80.056 where: short stacking energy: -54.901 Base-Backbone interact. energy: -0.797 local terms energy: -67.885690 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -140.379114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.379114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.379114 (E_RNA) where: Base-Base interactions energy: -60.811 where: short stacking energy: -48.786 Base-Backbone interact. energy: -0.042 local terms energy: -79.526589 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -5.977 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: 3 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -101.314771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.314771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.314771 (E_RNA) where: Base-Base interactions energy: -33.787 where: short stacking energy: -29.325 Base-Backbone interact. energy: 1.553 local terms energy: -69.081236 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -119.516448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.516448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.516448 (E_RNA) where: Base-Base interactions energy: -45.375 where: short stacking energy: -38.342 Base-Backbone interact. energy: -0.191 local terms energy: -73.949762 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -1.546 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: 5 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -103.119002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.119002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.119002 (E_RNA) where: Base-Base interactions energy: -31.958 where: short stacking energy: -31.958 Base-Backbone interact. energy: -0.238 local terms energy: -70.922549 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -93.216351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.216351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.216351 (E_RNA) where: Base-Base interactions energy: -27.672 where: short stacking energy: -22.449 Base-Backbone interact. energy: -0.032 local terms energy: -65.512676 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -196.615213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.615213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.615213 (E_RNA) where: Base-Base interactions energy: -109.656 where: short stacking energy: -66.855 Base-Backbone interact. energy: -0.339 local terms energy: -86.619654 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -13.556 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: 2 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -226.423166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.423166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.423166 (E_RNA) where: Base-Base interactions energy: -140.964 where: short stacking energy: -65.440 Base-Backbone interact. energy: -0.527 local terms energy: -84.931517 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -4.711 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: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -145.141843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.141843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.141843 (E_RNA) where: Base-Base interactions energy: -70.940 where: short stacking energy: -42.853 Base-Backbone interact. energy: -0.593 local terms energy: -73.609632 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -142.312562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.312562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.312562 (E_RNA) where: Base-Base interactions energy: -62.508 where: short stacking energy: -45.965 Base-Backbone interact. energy: -0.311 local terms energy: -79.493791 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -118.350848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.350848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.350848 (E_RNA) where: Base-Base interactions energy: -39.599 where: short stacking energy: -34.406 Base-Backbone interact. energy: -0.240 local terms energy: -78.511706 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -83.778605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.778605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.778605 (E_RNA) where: Base-Base interactions energy: -24.750 where: short stacking energy: -20.100 Base-Backbone interact. energy: -0.190 local terms energy: -58.838798 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: 2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -89.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.250389 (E_RNA) where: Base-Base interactions energy: -25.674 where: short stacking energy: -25.201 Base-Backbone interact. energy: -1.053 local terms energy: -62.523899 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: 4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -77.645918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.645918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.645918 (E_RNA) where: Base-Base interactions energy: -19.848 where: short stacking energy: -17.130 Base-Backbone interact. energy: -0.204 local terms energy: -57.594051 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -7.284 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -211.165852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.165852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.165852 (E_RNA) where: Base-Base interactions energy: -131.313 where: short stacking energy: -64.024 Base-Backbone interact. energy: -0.674 local terms energy: -79.179070 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -186.213284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.213284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.213284 (E_RNA) where: Base-Base interactions energy: -101.362 where: short stacking energy: -57.158 Base-Backbone interact. energy: -0.299 local terms energy: -84.552222 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -159.636850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.636850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.636850 (E_RNA) where: Base-Base interactions energy: -84.826 where: short stacking energy: -50.998 Base-Backbone interact. energy: 1.467 local terms energy: -76.277259 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -9.716 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: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -153.397657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.397657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.397657 (E_RNA) where: Base-Base interactions energy: -71.777 where: short stacking energy: -49.697 Base-Backbone interact. energy: -0.141 local terms energy: -81.479220 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -9.101 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: 5 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -103.949457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.949457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.949457 (E_RNA) where: Base-Base interactions energy: -36.874 where: short stacking energy: -36.555 Base-Backbone interact. energy: -0.379 local terms energy: -66.696317 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -10.160 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: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -106.159088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.159088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.159088 (E_RNA) where: Base-Base interactions energy: -43.972 where: short stacking energy: -43.168 Base-Backbone interact. energy: -0.331 local terms energy: -61.856158 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -87.036143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.036143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.036143 (E_RNA) where: Base-Base interactions energy: -28.123 where: short stacking energy: -27.191 Base-Backbone interact. energy: -0.127 local terms energy: -58.786263 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -94.572172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.572172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.572172 (E_RNA) where: Base-Base interactions energy: -30.304 where: short stacking energy: -21.403 Base-Backbone interact. energy: -0.563 local terms energy: -63.705281 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: 0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -225.899055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.899055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.899055 (E_RNA) where: Base-Base interactions energy: -135.149 where: short stacking energy: -75.287 Base-Backbone interact. energy: -0.653 local terms energy: -90.097139 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -13.249 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: 4 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -191.328640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.328640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.328640 (E_RNA) where: Base-Base interactions energy: -105.436 where: short stacking energy: -56.595 Base-Backbone interact. energy: 0.143 local terms energy: -86.035823 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -9.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -145.972308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.972308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.972308 (E_RNA) where: Base-Base interactions energy: -72.500 where: short stacking energy: -41.062 Base-Backbone interact. energy: -1.276 local terms energy: -72.195861 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -12.395 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: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -156.143499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.143499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.143499 (E_RNA) where: Base-Base interactions energy: -77.956 where: short stacking energy: -43.761 Base-Backbone interact. energy: 0.250 local terms energy: -78.437660 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -1.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -110.175289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.175289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.175289 (E_RNA) where: Base-Base interactions energy: -47.854 where: short stacking energy: -32.996 Base-Backbone interact. energy: -0.314 local terms energy: -62.007003 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -1.541 tors. eta vs tors. theta energy: 2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -84.944247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.944247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.944247 (E_RNA) where: Base-Base interactions energy: -29.213 where: short stacking energy: -16.171 Base-Backbone interact. energy: -0.532 local terms energy: -55.199442 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: 3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -116.566643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.566643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.566643 (E_RNA) where: Base-Base interactions energy: -34.819 where: short stacking energy: -31.618 Base-Backbone interact. energy: -0.956 local terms energy: -80.791651 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -99.529958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.529958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.529958 (E_RNA) where: Base-Base interactions energy: -29.406 where: short stacking energy: -25.423 Base-Backbone interact. energy: 0.050 local terms energy: -70.173659 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -3.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -237.698929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.698929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.698929 (E_RNA) where: Base-Base interactions energy: -150.359 where: short stacking energy: -65.884 Base-Backbone interact. energy: -0.190 local terms energy: -87.149242 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -10.683 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: 4 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -194.484806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.484806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.484806 (E_RNA) where: Base-Base interactions energy: -111.395 where: short stacking energy: -59.450 Base-Backbone interact. energy: 1.180 local terms energy: -84.269688 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -9.883 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: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -175.062866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.062866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.062866 (E_RNA) where: Base-Base interactions energy: -91.835 where: short stacking energy: -52.832 Base-Backbone interact. energy: -0.049 local terms energy: -83.178981 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -8.400 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: 1 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -118.917382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.917382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.917382 (E_RNA) where: Base-Base interactions energy: -50.989 where: short stacking energy: -31.796 Base-Backbone interact. energy: 1.573 local terms energy: -69.501571 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -6.175 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: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -98.032263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.032263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.032263 (E_RNA) where: Base-Base interactions energy: -35.745 where: short stacking energy: -35.036 Base-Backbone interact. energy: -0.535 local terms energy: -61.751839 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -108.186426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.186426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.186426 (E_RNA) where: Base-Base interactions energy: -36.704 where: short stacking energy: -25.813 Base-Backbone interact. energy: -0.369 local terms energy: -71.112884 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -5.313 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: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -85.405488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.405488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.405488 (E_RNA) where: Base-Base interactions energy: -27.842 where: short stacking energy: -19.613 Base-Backbone interact. energy: -0.570 local terms energy: -56.994419 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: 5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -80.763350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.763350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.763350 (E_RNA) where: Base-Base interactions energy: -28.932 where: short stacking energy: -25.928 Base-Backbone interact. energy: -0.851 local terms energy: -50.979881 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -8.382 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: 5.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -235.238066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.238066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.238066 (E_RNA) where: Base-Base interactions energy: -143.702 where: short stacking energy: -61.870 Base-Backbone interact. energy: -0.212 local terms energy: -91.323784 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -13.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -200.911326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.911326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.911326 (E_RNA) where: Base-Base interactions energy: -112.644 where: short stacking energy: -76.340 Base-Backbone interact. energy: -0.204 local terms energy: -88.063057 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -11.624 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: 4 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -184.212719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.212719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.212719 (E_RNA) where: Base-Base interactions energy: -97.741 where: short stacking energy: -57.068 Base-Backbone interact. energy: -0.190 local terms energy: -86.281914 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -13.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -124.593870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.593870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.593870 (E_RNA) where: Base-Base interactions energy: -55.901 where: short stacking energy: -41.913 Base-Backbone interact. energy: -0.314 local terms energy: -68.379688 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -116.635074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.635074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.635074 (E_RNA) where: Base-Base interactions energy: -38.573 where: short stacking energy: -37.366 Base-Backbone interact. energy: 1.321 local terms energy: -79.383622 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -110.378881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.378881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.378881 (E_RNA) where: Base-Base interactions energy: -42.691 where: short stacking energy: -41.315 Base-Backbone interact. energy: 2.392 local terms energy: -70.080153 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: 0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -97.666616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.666616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.666616 (E_RNA) where: Base-Base interactions energy: -34.457 where: short stacking energy: -18.965 Base-Backbone interact. energy: -0.122 local terms energy: -63.087681 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: 2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -82.645907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.645907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.645907 (E_RNA) where: Base-Base interactions energy: -25.695 where: short stacking energy: -22.413 Base-Backbone interact. energy: -0.095 local terms energy: -56.855612 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: 8.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -240.349061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.349061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.349061 (E_RNA) where: Base-Base interactions energy: -150.154 where: short stacking energy: -66.989 Base-Backbone interact. energy: -0.432 local terms energy: -89.762432 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -199.139295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.139295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.139295 (E_RNA) where: Base-Base interactions energy: -112.006 where: short stacking energy: -61.130 Base-Backbone interact. energy: -0.705 local terms energy: -86.428148 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -9.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -209.596112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.596112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.596112 (E_RNA) where: Base-Base interactions energy: -120.668 where: short stacking energy: -74.951 Base-Backbone interact. energy: -0.087 local terms energy: -88.841099 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -139.451688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.451688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.451688 (E_RNA) where: Base-Base interactions energy: -60.216 where: short stacking energy: -60.216 Base-Backbone interact. energy: 2.011 local terms energy: -81.246913 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -13.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -126.158672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.158672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.158672 (E_RNA) where: Base-Base interactions energy: -51.860 where: short stacking energy: -33.639 Base-Backbone interact. energy: -0.207 local terms energy: -74.091803 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -111.779371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.779371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.779371 (E_RNA) where: Base-Base interactions energy: -38.420 where: short stacking energy: -37.268 Base-Backbone interact. energy: -0.746 local terms energy: -72.612921 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -92.427524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.427524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.427524 (E_RNA) where: Base-Base interactions energy: -40.587 where: short stacking energy: -33.180 Base-Backbone interact. energy: -0.080 local terms energy: -51.760771 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -13.700 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: 30 Temperature: 1.350000 Total energy: -107.756786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.756786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.756786 (E_RNA) where: Base-Base interactions energy: -50.958 where: short stacking energy: -31.161 Base-Backbone interact. energy: -0.078 local terms energy: -56.721505 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: 2.566 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: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -250.129339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.129339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.129339 (E_RNA) where: Base-Base interactions energy: -166.487 where: short stacking energy: -71.875 Base-Backbone interact. energy: -0.710 local terms energy: -82.932030 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -220.797764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.797764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.797764 (E_RNA) where: Base-Base interactions energy: -131.509 where: short stacking energy: -75.215 Base-Backbone interact. energy: -0.030 local terms energy: -89.258699 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -186.474771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.474771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.474771 (E_RNA) where: Base-Base interactions energy: -111.008 where: short stacking energy: -60.537 Base-Backbone interact. energy: -0.244 local terms energy: -75.222545 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -12.554 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: 1 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -150.273232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.273232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.273232 (E_RNA) where: Base-Base interactions energy: -64.902 where: short stacking energy: -64.902 Base-Backbone interact. energy: -0.093 local terms energy: -85.277876 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -136.491377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.491377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.491377 (E_RNA) where: Base-Base interactions energy: -71.799 where: short stacking energy: -47.033 Base-Backbone interact. energy: -0.136 local terms energy: -64.556835 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -9.250 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: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -103.904032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.904032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.904032 (E_RNA) where: Base-Base interactions energy: -37.990 where: short stacking energy: -32.349 Base-Backbone interact. energy: 0.154 local terms energy: -66.068088 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: 3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -76.178575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.178575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.178575 (E_RNA) where: Base-Base interactions energy: -29.372 where: short stacking energy: -26.617 Base-Backbone interact. energy: -0.266 local terms energy: -46.539980 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -1.597 tors. eta vs tors. theta energy: 2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -78.282706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.282706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.282706 (E_RNA) where: Base-Base interactions energy: -24.111 where: short stacking energy: -23.649 Base-Backbone interact. energy: -1.375 local terms energy: -52.796771 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: 2.893 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: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -255.546660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.546660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.546660 (E_RNA) where: Base-Base interactions energy: -159.819 where: short stacking energy: -68.186 Base-Backbone interact. energy: -0.177 local terms energy: -95.550355 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -10.265 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: 4 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -222.828273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.828273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.828273 (E_RNA) where: Base-Base interactions energy: -126.792 where: short stacking energy: -76.007 Base-Backbone interact. energy: -0.057 local terms energy: -95.978450 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -177.938234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.938234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.938234 (E_RNA) where: Base-Base interactions energy: -91.324 where: short stacking energy: -50.506 Base-Backbone interact. energy: -0.587 local terms energy: -86.027126 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -7.932 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: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -108.262106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.262106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.262106 (E_RNA) where: Base-Base interactions energy: -36.930 where: short stacking energy: -29.656 Base-Backbone interact. energy: 0.992 local terms energy: -72.324251 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -1.400 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: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -124.599760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.599760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.599760 (E_RNA) where: Base-Base interactions energy: -52.942 where: short stacking energy: -31.137 Base-Backbone interact. energy: -0.116 local terms energy: -71.542432 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -8.269 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: 8 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -97.738841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.738841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.738841 (E_RNA) where: Base-Base interactions energy: -34.125 where: short stacking energy: -31.887 Base-Backbone interact. energy: -0.171 local terms energy: -63.442960 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -13.612 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: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -92.164130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.164130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.164130 (E_RNA) where: Base-Base interactions energy: -31.914 where: short stacking energy: -31.914 Base-Backbone interact. energy: -0.112 local terms energy: -60.137998 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -11.680 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: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -81.779394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.779394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.779394 (E_RNA) where: Base-Base interactions energy: -27.997 where: short stacking energy: -14.562 Base-Backbone interact. energy: 0.289 local terms energy: -54.071104 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: 6.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -254.497628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.497628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.497628 (E_RNA) where: Base-Base interactions energy: -159.803 where: short stacking energy: -63.241 Base-Backbone interact. energy: -0.055 local terms energy: -94.640016 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -224.324643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.324643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.324643 (E_RNA) where: Base-Base interactions energy: -126.771 where: short stacking energy: -75.741 Base-Backbone interact. energy: -0.040 local terms energy: -97.514011 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -186.111990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.111990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.111990 (E_RNA) where: Base-Base interactions energy: -101.350 where: short stacking energy: -66.761 Base-Backbone interact. energy: -0.242 local terms energy: -84.519687 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -167.733246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.733246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.733246 (E_RNA) where: Base-Base interactions energy: -90.998 where: short stacking energy: -50.574 Base-Backbone interact. energy: 0.394 local terms energy: -77.129486 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -112.560406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.560406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.560406 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -40.627 Base-Backbone interact. energy: -1.179 local terms energy: -61.144749 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: 2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -94.879616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.879616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.879616 (E_RNA) where: Base-Base interactions energy: -39.936 where: short stacking energy: -36.336 Base-Backbone interact. energy: -0.435 local terms energy: -54.508728 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -9.082 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: 2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -86.602026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.602026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.602026 (E_RNA) where: Base-Base interactions energy: -19.487 where: short stacking energy: -18.522 Base-Backbone interact. energy: -1.024 local terms energy: -66.090966 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -85.894981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.894981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.894981 (E_RNA) where: Base-Base interactions energy: -33.575 where: short stacking energy: -32.692 Base-Backbone interact. energy: -0.293 local terms energy: -52.027548 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: 3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -262.146875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.146875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.146875 (E_RNA) where: Base-Base interactions energy: -175.001 where: short stacking energy: -66.536 Base-Backbone interact. energy: -0.068 local terms energy: -87.077849 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -14.020 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: 4 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -222.069887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.069887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.069887 (E_RNA) where: Base-Base interactions energy: -130.381 where: short stacking energy: -79.356 Base-Backbone interact. energy: 0.066 local terms energy: -91.754734 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -18.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -159.195300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.195300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.195300 (E_RNA) where: Base-Base interactions energy: -79.155 where: short stacking energy: -49.014 Base-Backbone interact. energy: 0.720 local terms energy: -80.759758 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -9.020 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: 7 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -171.936734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.936734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.936734 (E_RNA) where: Base-Base interactions energy: -102.056 where: short stacking energy: -60.538 Base-Backbone interact. energy: -0.581 local terms energy: -69.300130 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -112.676217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.676217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.676217 (E_RNA) where: Base-Base interactions energy: -38.605 where: short stacking energy: -37.441 Base-Backbone interact. energy: 0.353 local terms energy: -74.423870 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -100.441255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.441255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.441255 (E_RNA) where: Base-Base interactions energy: -35.734 where: short stacking energy: -37.834 Base-Backbone interact. energy: -1.256 local terms energy: -63.451914 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -93.300524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.300524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.300524 (E_RNA) where: Base-Base interactions energy: -31.186 where: short stacking energy: -31.186 Base-Backbone interact. energy: -0.175 local terms energy: -61.939302 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -72.610642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.610642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.610642 (E_RNA) where: Base-Base interactions energy: -21.875 where: short stacking energy: -21.397 Base-Backbone interact. energy: 1.103 local terms energy: -51.838388 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: 1.486 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: 35 Temperature: 0.900000 Total energy: -243.714617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.714617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.714617 (E_RNA) where: Base-Base interactions energy: -161.843 where: short stacking energy: -74.600 Base-Backbone interact. energy: -1.219 local terms energy: -80.653263 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -11.504 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: 4 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -208.904965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.904965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.904965 (E_RNA) where: Base-Base interactions energy: -119.129 where: short stacking energy: -67.125 Base-Backbone interact. energy: -0.206 local terms energy: -89.569620 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -154.759370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.759370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.759370 (E_RNA) where: Base-Base interactions energy: -75.177 where: short stacking energy: -51.207 Base-Backbone interact. energy: -0.340 local terms energy: -79.242359 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -15.133 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: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -172.773002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.773002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.773002 (E_RNA) where: Base-Base interactions energy: -100.268 where: short stacking energy: -55.355 Base-Backbone interact. energy: -1.289 local terms energy: -71.215260 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -7.982 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: 8 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -110.176946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.176946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.176946 (E_RNA) where: Base-Base interactions energy: -36.573 where: short stacking energy: -36.438 Base-Backbone interact. energy: -0.176 local terms energy: -73.427283 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -15.719 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: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -83.897122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.897122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.897122 (E_RNA) where: Base-Base interactions energy: -23.458 where: short stacking energy: -16.570 Base-Backbone interact. energy: -0.035 local terms energy: -60.403871 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: 3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -93.869987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.869987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.869987 (E_RNA) where: Base-Base interactions energy: -33.972 where: short stacking energy: -32.868 Base-Backbone interact. energy: 0.233 local terms energy: -60.131623 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: 0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -80.234610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.234610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.234610 (E_RNA) where: Base-Base interactions energy: -20.386 where: short stacking energy: -20.173 Base-Backbone interact. energy: -0.202 local terms energy: -59.646471 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -10.845 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: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -233.421712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.421712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.421712 (E_RNA) where: Base-Base interactions energy: -130.959 where: short stacking energy: -80.245 Base-Backbone interact. energy: -0.327 local terms energy: -102.135136 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -248.966187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.966187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.966187 (E_RNA) where: Base-Base interactions energy: -162.906 where: short stacking energy: -68.372 Base-Backbone interact. energy: -0.162 local terms energy: -85.898191 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -171.601467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.601467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.601467 (E_RNA) where: Base-Base interactions energy: -92.333 where: short stacking energy: -45.433 Base-Backbone interact. energy: -0.276 local terms energy: -78.993305 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -5.832 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: 3 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -126.416884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.416884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.416884 (E_RNA) where: Base-Base interactions energy: -58.635 where: short stacking energy: -43.213 Base-Backbone interact. energy: 2.352 local terms energy: -70.133191 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -3.301 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: 6 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -102.091729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.091729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.091729 (E_RNA) where: Base-Base interactions energy: -29.490 where: short stacking energy: -22.744 Base-Backbone interact. energy: -2.214 local terms energy: -70.388288 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -14.990 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: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -108.824674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.824674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.824674 (E_RNA) where: Base-Base interactions energy: -39.888 where: short stacking energy: -33.897 Base-Backbone interact. energy: -1.172 local terms energy: -67.764818 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: 0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -86.033910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.033910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.033910 (E_RNA) where: Base-Base interactions energy: -27.981 where: short stacking energy: -27.189 Base-Backbone interact. energy: -0.090 local terms energy: -57.963071 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -82.155939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.155939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.155939 (E_RNA) where: Base-Base interactions energy: -23.281 where: short stacking energy: -20.103 Base-Backbone interact. energy: -1.417 local terms energy: -57.458423 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: 2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -221.973750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.973750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.973750 (E_RNA) where: Base-Base interactions energy: -114.783 where: short stacking energy: -65.524 Base-Backbone interact. energy: -0.099 local terms energy: -107.091187 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -241.337755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.337755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.337755 (E_RNA) where: Base-Base interactions energy: -161.351 where: short stacking energy: -60.848 Base-Backbone interact. energy: 0.065 local terms energy: -80.051890 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -9.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -174.038225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.038225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.038225 (E_RNA) where: Base-Base interactions energy: -88.055 where: short stacking energy: -46.856 Base-Backbone interact. energy: -0.611 local terms energy: -85.371681 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -2.450 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: 6 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -92.389748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.389748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.389748 (E_RNA) where: Base-Base interactions energy: -32.084 where: short stacking energy: -31.547 Base-Backbone interact. energy: -0.459 local terms energy: -59.847078 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -2.760 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -106.321857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.321857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.321857 (E_RNA) where: Base-Base interactions energy: -41.106 where: short stacking energy: -30.862 Base-Backbone interact. energy: -0.422 local terms energy: -64.793772 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: 1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -100.915593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.915593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.915593 (E_RNA) where: Base-Base interactions energy: -37.740 where: short stacking energy: -31.471 Base-Backbone interact. energy: -0.408 local terms energy: -62.767158 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -1.620 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: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -83.049309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.049309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.049309 (E_RNA) where: Base-Base interactions energy: -27.499 where: short stacking energy: -23.801 Base-Backbone interact. energy: -0.406 local terms energy: -55.144455 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: 4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -98.407394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.407394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.407394 (E_RNA) where: Base-Base interactions energy: -38.573 where: short stacking energy: -28.462 Base-Backbone interact. energy: -0.240 local terms energy: -59.594469 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: 4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -249.096655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.096655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.096655 (E_RNA) where: Base-Base interactions energy: -164.821 where: short stacking energy: -65.612 Base-Backbone interact. energy: -0.409 local terms energy: -83.866869 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -12.575 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: 4 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -213.141986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.141986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.141986 (E_RNA) where: Base-Base interactions energy: -120.072 where: short stacking energy: -71.133 Base-Backbone interact. energy: -0.182 local terms energy: -92.888049 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -16.433 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: 7 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -179.250304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.250304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.250304 (E_RNA) where: Base-Base interactions energy: -99.794 where: short stacking energy: -57.947 Base-Backbone interact. energy: -0.344 local terms energy: -79.112882 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -12.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -125.487789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.487789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.487789 (E_RNA) where: Base-Base interactions energy: -46.722 where: short stacking energy: -46.511 Base-Backbone interact. energy: -0.211 local terms energy: -78.554484 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -91.396433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.396433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.396433 (E_RNA) where: Base-Base interactions energy: -35.730 where: short stacking energy: -33.320 Base-Backbone interact. energy: -1.075 local terms energy: -54.591012 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: 4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -111.044995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.044995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.044995 (E_RNA) where: Base-Base interactions energy: -44.292 where: short stacking energy: -30.404 Base-Backbone interact. energy: -0.733 local terms energy: -66.020613 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -106.886571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.886571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.886571 (E_RNA) where: Base-Base interactions energy: -40.075 where: short stacking energy: -28.731 Base-Backbone interact. energy: -0.683 local terms energy: -66.129286 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -2.367 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: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -92.836816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.836816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.836816 (E_RNA) where: Base-Base interactions energy: -31.027 where: short stacking energy: -29.903 Base-Backbone interact. energy: -0.096 local terms energy: -61.713271 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -256.336234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.336234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.336234 (E_RNA) where: Base-Base interactions energy: -164.166 where: short stacking energy: -70.552 Base-Backbone interact. energy: -2.439 local terms energy: -89.730729 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -207.006585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.006585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.006585 (E_RNA) where: Base-Base interactions energy: -113.568 where: short stacking energy: -62.363 Base-Backbone interact. energy: 1.068 local terms energy: -94.507218 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -183.425367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.425367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.425367 (E_RNA) where: Base-Base interactions energy: -101.108 where: short stacking energy: -56.075 Base-Backbone interact. energy: 0.454 local terms energy: -82.771709 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -14.122 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: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -130.511823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.511823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.511823 (E_RNA) where: Base-Base interactions energy: -68.300 where: short stacking energy: -56.626 Base-Backbone interact. energy: -0.226 local terms energy: -61.986120 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -11.056 flat angles P-C4'-P energy: -3.512 tors. eta vs tors. theta energy: -8.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -101.806598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.806598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.806598 (E_RNA) where: Base-Base interactions energy: -35.455 where: short stacking energy: -24.082 Base-Backbone interact. energy: -0.596 local terms energy: -65.755255 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: 0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -108.951140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.951140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.951140 (E_RNA) where: Base-Base interactions energy: -39.982 where: short stacking energy: -31.856 Base-Backbone interact. energy: -0.745 local terms energy: -68.224552 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -105.784149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.784149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784149 (E_RNA) where: Base-Base interactions energy: -48.964 where: short stacking energy: -21.490 Base-Backbone interact. energy: -0.297 local terms energy: -56.522791 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -8.396 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: 0.190 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: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -75.559675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.559675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.559675 (E_RNA) where: Base-Base interactions energy: -19.911 where: short stacking energy: -19.520 Base-Backbone interact. energy: 2.406 local terms energy: -58.053998 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -10.400 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: 3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -260.621541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.621541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.621541 (E_RNA) where: Base-Base interactions energy: -166.533 where: short stacking energy: -67.940 Base-Backbone interact. energy: -1.555 local terms energy: -92.533395 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -11.444 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: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -204.785298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.785298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.785298 (E_RNA) where: Base-Base interactions energy: -111.393 where: short stacking energy: -68.999 Base-Backbone interact. energy: 0.168 local terms energy: -93.561006 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -11.556 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: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -179.781394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.781394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.781394 (E_RNA) where: Base-Base interactions energy: -108.126 where: short stacking energy: -59.002 Base-Backbone interact. energy: -0.088 local terms energy: -71.567699 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -148.839470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.839470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.839470 (E_RNA) where: Base-Base interactions energy: -57.127 where: short stacking energy: -52.474 Base-Backbone interact. energy: -0.223 local terms energy: -91.489169 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -16.016 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -121.869347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.869347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.869347 (E_RNA) where: Base-Base interactions energy: -43.419 where: short stacking energy: -38.083 Base-Backbone interact. energy: -0.273 local terms energy: -78.177594 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -5.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -109.908935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.908935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.908935 (E_RNA) where: Base-Base interactions energy: -38.616 where: short stacking energy: -37.496 Base-Backbone interact. energy: 0.971 local terms energy: -72.264058 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -13.453 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -102.061648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.061648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.061648 (E_RNA) where: Base-Base interactions energy: -40.343 where: short stacking energy: -28.220 Base-Backbone interact. energy: -0.477 local terms energy: -61.242164 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -85.097796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.097796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.097796 (E_RNA) where: Base-Base interactions energy: -27.376 where: short stacking energy: -27.374 Base-Backbone interact. energy: -0.106 local terms energy: -57.615204 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -10.718 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -261.784573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.784573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.784573 (E_RNA) where: Base-Base interactions energy: -174.562 where: short stacking energy: -74.083 Base-Backbone interact. energy: 1.147 local terms energy: -88.369494 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -232.194443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.194443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.194443 (E_RNA) where: Base-Base interactions energy: -127.381 where: short stacking energy: -76.577 Base-Backbone interact. energy: -0.602 local terms energy: -104.211092 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -195.547620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.547620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.547620 (E_RNA) where: Base-Base interactions energy: -105.136 where: short stacking energy: -64.266 Base-Backbone interact. energy: 2.828 local terms energy: -93.239141 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -15.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -129.460172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.460172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.460172 (E_RNA) where: Base-Base interactions energy: -48.696 where: short stacking energy: -47.451 Base-Backbone interact. energy: -0.182 local terms energy: -80.583000 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -98.924364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.924364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.924364 (E_RNA) where: Base-Base interactions energy: -33.178 where: short stacking energy: -31.722 Base-Backbone interact. energy: 0.529 local terms energy: -66.275632 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: 1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -123.279864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.279864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.279864 (E_RNA) where: Base-Base interactions energy: -61.491 where: short stacking energy: -18.048 Base-Backbone interact. energy: 0.644 local terms energy: -62.433029 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: 4.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -85.917233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.917233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.917233 (E_RNA) where: Base-Base interactions energy: -33.707 where: short stacking energy: -22.501 Base-Backbone interact. energy: -0.760 local terms energy: -51.449767 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -8.400 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: 4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -101.157732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.157732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.157732 (E_RNA) where: Base-Base interactions energy: -44.346 where: short stacking energy: -40.741 Base-Backbone interact. energy: -0.029 local terms energy: -56.782942 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -266.506818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.506818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.506818 (E_RNA) where: Base-Base interactions energy: -175.417 where: short stacking energy: -73.623 Base-Backbone interact. energy: -0.316 local terms energy: -90.774479 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -12.584 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -240.701317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.701317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.701317 (E_RNA) where: Base-Base interactions energy: -131.118 where: short stacking energy: -83.410 Base-Backbone interact. energy: -0.100 local terms energy: -109.483645 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -199.276559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.276559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.276559 (E_RNA) where: Base-Base interactions energy: -118.987 where: short stacking energy: -73.360 Base-Backbone interact. energy: -0.304 local terms energy: -79.985652 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -10.329 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -18.740 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: 6 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -124.876348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.876348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.876348 (E_RNA) where: Base-Base interactions energy: -47.647 where: short stacking energy: -48.447 Base-Backbone interact. energy: 0.078 local terms energy: -77.307089 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -5.962 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: 3 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -151.860578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.860578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.860578 (E_RNA) where: Base-Base interactions energy: -90.505 where: short stacking energy: -46.546 Base-Backbone interact. energy: -1.338 local terms energy: -60.017692 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -4.406 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -93.051586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.051586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.051586 (E_RNA) where: Base-Base interactions energy: -30.663 where: short stacking energy: -30.763 Base-Backbone interact. energy: -0.274 local terms energy: -62.115129 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: 3.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -106.809087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.809087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.809087 (E_RNA) where: Base-Base interactions energy: -33.161 where: short stacking energy: -33.161 Base-Backbone interact. energy: -0.794 local terms energy: -72.854247 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -11.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -88.478417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.478417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.478417 (E_RNA) where: Base-Base interactions energy: -42.870 where: short stacking energy: -18.905 Base-Backbone interact. energy: 1.468 local terms energy: -47.076026 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -10.570 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: 5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -267.930064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.930064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.930064 (E_RNA) where: Base-Base interactions energy: -178.954 where: short stacking energy: -69.250 Base-Backbone interact. energy: -0.126 local terms energy: -88.849899 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -236.029994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.029994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.029994 (E_RNA) where: Base-Base interactions energy: -134.271 where: short stacking energy: -81.170 Base-Backbone interact. energy: -0.103 local terms energy: -101.655475 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -191.369992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.369992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.369992 (E_RNA) where: Base-Base interactions energy: -101.939 where: short stacking energy: -66.914 Base-Backbone interact. energy: -0.257 local terms energy: -89.173238 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -186.110816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.110816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.110816 (E_RNA) where: Base-Base interactions energy: -104.893 where: short stacking energy: -49.222 Base-Backbone interact. energy: -0.315 local terms energy: -80.902934 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -97.701253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.701253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.701253 (E_RNA) where: Base-Base interactions energy: -36.543 where: short stacking energy: -33.788 Base-Backbone interact. energy: -0.513 local terms energy: -60.644370 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: 5.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -102.442242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.442242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.442242 (E_RNA) where: Base-Base interactions energy: -35.849 where: short stacking energy: -32.988 Base-Backbone interact. energy: -0.393 local terms energy: -66.200228 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -85.579475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.579475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.579475 (E_RNA) where: Base-Base interactions energy: -26.892 where: short stacking energy: -24.000 Base-Backbone interact. energy: -0.002 local terms energy: -58.686155 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -10.623 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: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -98.384532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.384532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.384532 (E_RNA) where: Base-Base interactions energy: -34.840 where: short stacking energy: -31.034 Base-Backbone interact. energy: 0.375 local terms energy: -63.918745 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -12.471 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: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -271.266860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.266860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.266860 (E_RNA) where: Base-Base interactions energy: -180.938 where: short stacking energy: -69.945 Base-Backbone interact. energy: -0.113 local terms energy: -90.216359 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -12.313 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: 4 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -230.020785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.020785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.020785 (E_RNA) where: Base-Base interactions energy: -137.249 where: short stacking energy: -80.179 Base-Backbone interact. energy: 1.802 local terms energy: -94.574242 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -196.535377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.535377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.535377 (E_RNA) where: Base-Base interactions energy: -120.082 where: short stacking energy: -64.856 Base-Backbone interact. energy: -0.101 local terms energy: -76.352350 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -162.778219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.778219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.778219 (E_RNA) where: Base-Base interactions energy: -95.235 where: short stacking energy: -37.982 Base-Backbone interact. energy: -0.357 local terms energy: -67.186700 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -104.837096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.837096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.837096 (E_RNA) where: Base-Base interactions energy: -37.630 where: short stacking energy: -36.920 Base-Backbone interact. energy: -1.109 local terms energy: -66.098683 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -111.767731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.767731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.767731 (E_RNA) where: Base-Base interactions energy: -43.979 where: short stacking energy: -43.979 Base-Backbone interact. energy: -0.186 local terms energy: -67.603320 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -85.299223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.299223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.299223 (E_RNA) where: Base-Base interactions energy: -25.166 where: short stacking energy: -22.676 Base-Backbone interact. energy: -0.248 local terms energy: -59.885060 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: 6.124 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: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -79.292727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.292727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.292727 (E_RNA) where: Base-Base interactions energy: -26.306 where: short stacking energy: -13.782 Base-Backbone interact. energy: -0.457 local terms energy: -52.529611 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: 8.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -266.017281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.017281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.017281 (E_RNA) where: Base-Base interactions energy: -171.653 where: short stacking energy: -64.010 Base-Backbone interact. energy: -0.114 local terms energy: -94.250875 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -14.193 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: 4 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -243.931241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.931241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.931241 (E_RNA) where: Base-Base interactions energy: -144.870 where: short stacking energy: -90.645 Base-Backbone interact. energy: -0.130 local terms energy: -98.931410 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -214.733906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.733906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.733906 (E_RNA) where: Base-Base interactions energy: -128.186 where: short stacking energy: -75.766 Base-Backbone interact. energy: -1.139 local terms energy: -85.408795 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -181.838020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.838020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.838020 (E_RNA) where: Base-Base interactions energy: -111.878 where: short stacking energy: -58.494 Base-Backbone interact. energy: -1.283 local terms energy: -68.676575 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -9.944 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: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -103.222073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.222073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.222073 (E_RNA) where: Base-Base interactions energy: -33.415 where: short stacking energy: -33.415 Base-Backbone interact. energy: -0.107 local terms energy: -69.700197 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: 0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -89.986000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.986000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.986000 (E_RNA) where: Base-Base interactions energy: -27.682 where: short stacking energy: -26.510 Base-Backbone interact. energy: -0.235 local terms energy: -62.069149 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -106.966270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.966270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.966270 (E_RNA) where: Base-Base interactions energy: -41.581 where: short stacking energy: -40.188 Base-Backbone interact. energy: -0.303 local terms energy: -65.082564 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -2.208 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: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -83.424386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.424386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.424386 (E_RNA) where: Base-Base interactions energy: -23.608 where: short stacking energy: -23.608 Base-Backbone interact. energy: -0.272 local terms energy: -59.543665 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: 3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -265.554948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.554948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.554948 (E_RNA) where: Base-Base interactions energy: -175.563 where: short stacking energy: -70.701 Base-Backbone interact. energy: -0.269 local terms energy: -89.722772 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -232.269765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.269765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.269765 (E_RNA) where: Base-Base interactions energy: -134.644 where: short stacking energy: -83.513 Base-Backbone interact. energy: -0.108 local terms energy: -97.517714 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -24.398 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: 3 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -204.598902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.598902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.598902 (E_RNA) where: Base-Base interactions energy: -121.515 where: short stacking energy: -68.664 Base-Backbone interact. energy: -0.500 local terms energy: -82.583748 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -172.461006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.461006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.461006 (E_RNA) where: Base-Base interactions energy: -107.414 where: short stacking energy: -58.811 Base-Backbone interact. energy: 1.943 local terms energy: -66.989615 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -109.263471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.263471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.263471 (E_RNA) where: Base-Base interactions energy: -31.589 where: short stacking energy: -30.823 Base-Backbone interact. energy: -0.080 local terms energy: -77.594890 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -110.230377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.230377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.230377 (E_RNA) where: Base-Base interactions energy: -32.348 where: short stacking energy: -32.348 Base-Backbone interact. energy: -0.216 local terms energy: -77.666158 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -95.257278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.257278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.257278 (E_RNA) where: Base-Base interactions energy: -37.186 where: short stacking energy: -29.535 Base-Backbone interact. energy: 0.226 local terms energy: -58.296926 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: 3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -86.598259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.598259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.598259 (E_RNA) where: Base-Base interactions energy: -24.293 where: short stacking energy: -24.293 Base-Backbone interact. energy: -0.713 local terms energy: -61.591639 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: 1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -262.779072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.779072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.779072 (E_RNA) where: Base-Base interactions energy: -172.522 where: short stacking energy: -74.460 Base-Backbone interact. energy: -0.327 local terms energy: -89.930563 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -11.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -217.585450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.585450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.585450 (E_RNA) where: Base-Base interactions energy: -127.204 where: short stacking energy: -66.904 Base-Backbone interact. energy: -0.369 local terms energy: -90.012307 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -229.993378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.993378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.993378 (E_RNA) where: Base-Base interactions energy: -137.615 where: short stacking energy: -76.567 Base-Backbone interact. energy: -1.102 local terms energy: -91.276242 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -168.390238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.390238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.390238 (E_RNA) where: Base-Base interactions energy: -86.217 where: short stacking energy: -36.565 Base-Backbone interact. energy: -0.328 local terms energy: -81.845192 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -11.444 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: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -103.423401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.423401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.423401 (E_RNA) where: Base-Base interactions energy: -31.012 where: short stacking energy: -31.012 Base-Backbone interact. energy: -0.212 local terms energy: -72.200024 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: 0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -99.277362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.277362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.277362 (E_RNA) where: Base-Base interactions energy: -38.666 where: short stacking energy: -31.620 Base-Backbone interact. energy: 0.510 local terms energy: -61.121028 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: 2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -81.295957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.295957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.295957 (E_RNA) where: Base-Base interactions energy: -20.479 where: short stacking energy: -17.973 Base-Backbone interact. energy: -0.276 local terms energy: -60.541062 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: 2.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -78.190814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.190814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.190814 (E_RNA) where: Base-Base interactions energy: -19.862 where: short stacking energy: -18.335 Base-Backbone interact. energy: -0.643 local terms energy: -57.684932 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: 9.198 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: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -257.844413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.844413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.844413 (E_RNA) where: Base-Base interactions energy: -175.061 where: short stacking energy: -67.462 Base-Backbone interact. energy: -0.244 local terms energy: -82.539234 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -217.570623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.570623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.570623 (E_RNA) where: Base-Base interactions energy: -132.501 where: short stacking energy: -72.989 Base-Backbone interact. energy: 2.827 local terms energy: -87.896714 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -18.175 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: 4 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -234.026063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.026063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.026063 (E_RNA) where: Base-Base interactions energy: -134.574 where: short stacking energy: -73.818 Base-Backbone interact. energy: -0.525 local terms energy: -98.927516 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -169.333431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.333431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.333431 (E_RNA) where: Base-Base interactions energy: -91.569 where: short stacking energy: -55.731 Base-Backbone interact. energy: -0.087 local terms energy: -77.677574 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -8.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -103.705548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.705548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.705548 (E_RNA) where: Base-Base interactions energy: -35.244 where: short stacking energy: -31.844 Base-Backbone interact. energy: 0.725 local terms energy: -69.187007 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: 2.131 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: 48 Temperature: 1.221429 Total energy: -105.005653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.005653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.005653 (E_RNA) where: Base-Base interactions energy: -35.447 where: short stacking energy: -35.447 Base-Backbone interact. energy: -0.081 local terms energy: -69.477522 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -2.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -85.148429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.148429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.148429 (E_RNA) where: Base-Base interactions energy: -19.053 where: short stacking energy: -19.053 Base-Backbone interact. energy: -0.336 local terms energy: -65.759939 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: 3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -78.049285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.049285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.049285 (E_RNA) where: Base-Base interactions energy: -26.794 where: short stacking energy: -21.988 Base-Backbone interact. energy: 1.530 local terms energy: -52.785235 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -10.862 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: 7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -263.091649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.091649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.091649 (E_RNA) where: Base-Base interactions energy: -169.312 where: short stacking energy: -75.935 Base-Backbone interact. energy: -0.498 local terms energy: -93.281851 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -17.377 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: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -237.816336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.816336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.816336 (E_RNA) where: Base-Base interactions energy: -142.108 where: short stacking energy: -75.423 Base-Backbone interact. energy: -0.019 local terms energy: -95.689874 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -13.867 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: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -229.325217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.325217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.325217 (E_RNA) where: Base-Base interactions energy: -134.731 where: short stacking energy: -69.335 Base-Backbone interact. energy: 0.282 local terms energy: -94.876230 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -158.560420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.560420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.560420 (E_RNA) where: Base-Base interactions energy: -90.016 where: short stacking energy: -44.481 Base-Backbone interact. energy: -0.419 local terms energy: -68.125316 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -99.304342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.304342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.304342 (E_RNA) where: Base-Base interactions energy: -30.996 where: short stacking energy: -27.579 Base-Backbone interact. energy: 1.262 local terms energy: -69.570239 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -14.110 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: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -94.803608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.803608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.803608 (E_RNA) where: Base-Base interactions energy: -31.106 where: short stacking energy: -30.152 Base-Backbone interact. energy: -0.245 local terms energy: -63.452424 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -1.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -100.256092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.256092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.256092 (E_RNA) where: Base-Base interactions energy: -35.430 where: short stacking energy: -33.576 Base-Backbone interact. energy: -0.526 local terms energy: -64.300524 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -4.279 tors. eta vs tors. theta energy: 0.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -82.628834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.628834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.628834 (E_RNA) where: Base-Base interactions energy: -28.517 where: short stacking energy: -28.045 Base-Backbone interact. energy: -0.295 local terms energy: -53.816529 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: 6.250 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: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -261.388014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.388014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.388014 (E_RNA) where: Base-Base interactions energy: -176.757 where: short stacking energy: -77.263 Base-Backbone interact. energy: 1.688 local terms energy: -86.319685 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -226.959519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.959519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.959519 (E_RNA) where: Base-Base interactions energy: -135.521 where: short stacking energy: -72.015 Base-Backbone interact. energy: -0.007 local terms energy: -91.432337 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -16.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -217.602586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.602586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.602586 (E_RNA) where: Base-Base interactions energy: -124.607 where: short stacking energy: -70.760 Base-Backbone interact. energy: -0.742 local terms energy: -92.253307 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -170.965867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.965867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.965867 (E_RNA) where: Base-Base interactions energy: -93.922 where: short stacking energy: -49.283 Base-Backbone interact. energy: -1.363 local terms energy: -75.680163 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -5.257 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: 1 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -100.639506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.639506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.639506 (E_RNA) where: Base-Base interactions energy: -34.279 where: short stacking energy: -28.850 Base-Backbone interact. energy: 2.181 local terms energy: -68.541251 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -10.411 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: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -101.517510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.517510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.517510 (E_RNA) where: Base-Base interactions energy: -38.824 where: short stacking energy: -36.466 Base-Backbone interact. energy: 0.327 local terms energy: -63.020475 where: bonds (distance) C4'-P energy: -7.470 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -2.919 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: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -93.211028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.211028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.211028 (E_RNA) where: Base-Base interactions energy: -36.998 where: short stacking energy: -33.061 Base-Backbone interact. energy: 0.573 local terms energy: -56.786129 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: 0.241 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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -77.866615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.866615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.866615 (E_RNA) where: Base-Base interactions energy: -27.273 where: short stacking energy: -21.666 Base-Backbone interact. energy: 0.944 local terms energy: -51.538046 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -8.292 flat angles P-C4'-P energy: -2.016 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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -257.100561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.100561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.100561 (E_RNA) where: Base-Base interactions energy: -172.572 where: short stacking energy: -72.755 Base-Backbone interact. energy: 0.112 local terms energy: -84.640662 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -15.016 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: 4 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -208.310122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.310122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.310122 (E_RNA) where: Base-Base interactions energy: -129.932 where: short stacking energy: -64.389 Base-Backbone interact. energy: 1.213 local terms energy: -79.591039 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -219.001449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.001449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.001449 (E_RNA) where: Base-Base interactions energy: -129.581 where: short stacking energy: -69.141 Base-Backbone interact. energy: -0.033 local terms energy: -89.387752 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -19.877 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: 7 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -181.085976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.085976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.085976 (E_RNA) where: Base-Base interactions energy: -108.528 where: short stacking energy: -41.653 Base-Backbone interact. energy: -0.327 local terms energy: -72.230610 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -102.747486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.747486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.747486 (E_RNA) where: Base-Base interactions energy: -41.082 where: short stacking energy: -31.209 Base-Backbone interact. energy: -0.414 local terms energy: -61.251380 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -105.790186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.790186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.790186 (E_RNA) where: Base-Base interactions energy: -53.258 where: short stacking energy: -38.793 Base-Backbone interact. energy: 0.187 local terms energy: -52.719376 where: bonds (distance) C4'-P energy: -7.036 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -1.317 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: 51 Temperature: 1.285714 Total energy: -93.724353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.724353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.724353 (E_RNA) where: Base-Base interactions energy: -27.539 where: short stacking energy: -27.539 Base-Backbone interact. energy: -0.170 local terms energy: -66.015545 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: 3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -90.662040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.662040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.662040 (E_RNA) where: Base-Base interactions energy: -37.125 where: short stacking energy: -34.427 Base-Backbone interact. energy: -0.383 local terms energy: -53.153927 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: 3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -248.865976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.865976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.865976 (E_RNA) where: Base-Base interactions energy: -168.985 where: short stacking energy: -73.712 Base-Backbone interact. energy: -1.289 local terms energy: -78.591379 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -14.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -216.253156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.253156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.253156 (E_RNA) where: Base-Base interactions energy: -124.178 where: short stacking energy: -67.273 Base-Backbone interact. energy: 1.060 local terms energy: -93.134657 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -228.143778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.143778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.143778 (E_RNA) where: Base-Base interactions energy: -128.287 where: short stacking energy: -62.648 Base-Backbone interact. energy: -0.124 local terms energy: -99.732722 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -13.359 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -180.520774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.520774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.520774 (E_RNA) where: Base-Base interactions energy: -102.228 where: short stacking energy: -51.159 Base-Backbone interact. energy: 0.981 local terms energy: -79.273925 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -116.642669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.642669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.642669 (E_RNA) where: Base-Base interactions energy: -55.616 where: short stacking energy: -36.115 Base-Backbone interact. energy: 0.779 local terms energy: -61.805645 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -93.601597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.601597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.601597 (E_RNA) where: Base-Base interactions energy: -31.749 where: short stacking energy: -31.060 Base-Backbone interact. energy: -0.288 local terms energy: -61.564332 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -12.488 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: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -103.109548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.109548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.109548 (E_RNA) where: Base-Base interactions energy: -36.399 where: short stacking energy: -32.473 Base-Backbone interact. energy: -0.365 local terms energy: -66.345376 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -0.238 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: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -98.307677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.307677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.307677 (E_RNA) where: Base-Base interactions energy: -32.652 where: short stacking energy: -32.305 Base-Backbone interact. energy: -0.108 local terms energy: -65.547773 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -275.439520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.439520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.439520 (E_RNA) where: Base-Base interactions energy: -195.315 where: short stacking energy: -74.603 Base-Backbone interact. energy: -0.395 local terms energy: -79.729623 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -16.806 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: 3 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -239.014994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.014994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.014994 (E_RNA) where: Base-Base interactions energy: -145.143 where: short stacking energy: -82.244 Base-Backbone interact. energy: -0.037 local terms energy: -93.834349 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -24.131 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: 4 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -196.064222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.064222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.064222 (E_RNA) where: Base-Base interactions energy: -115.604 where: short stacking energy: -61.408 Base-Backbone interact. energy: -1.156 local terms energy: -79.304293 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -12.839 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: 7 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -171.244678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.244678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.244678 (E_RNA) where: Base-Base interactions energy: -101.904 where: short stacking energy: -54.744 Base-Backbone interact. energy: 1.030 local terms energy: -70.370071 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -9.338 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: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -119.762221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.762221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.762221 (E_RNA) where: Base-Base interactions energy: -57.483 where: short stacking energy: -40.736 Base-Backbone interact. energy: 1.455 local terms energy: -63.733739 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -1.229 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: 6 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -92.327166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.327166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.327166 (E_RNA) where: Base-Base interactions energy: -44.103 where: short stacking energy: -26.962 Base-Backbone interact. energy: 0.810 local terms energy: -49.034130 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: 5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -94.829752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.829752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.829752 (E_RNA) where: Base-Base interactions energy: -27.559 where: short stacking energy: -24.243 Base-Backbone interact. energy: -0.274 local terms energy: -66.996353 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: 3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -89.111395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.111395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.111395 (E_RNA) where: Base-Base interactions energy: -26.943 where: short stacking energy: -26.943 Base-Backbone interact. energy: -0.313 local terms energy: -61.855165 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -11.131 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -257.508558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.508558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.508558 (E_RNA) where: Base-Base interactions energy: -152.035 where: short stacking energy: -81.056 Base-Backbone interact. energy: -0.067 local terms energy: -105.406691 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -260.149251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.149251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.149251 (E_RNA) where: Base-Base interactions energy: -171.793 where: short stacking energy: -76.170 Base-Backbone interact. energy: -1.703 local terms energy: -86.653604 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -13.974 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: 4 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -178.332314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.332314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.332314 (E_RNA) where: Base-Base interactions energy: -94.940 where: short stacking energy: -51.912 Base-Backbone interact. energy: -0.116 local terms energy: -83.276776 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -169.093923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.093923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.093923 (E_RNA) where: Base-Base interactions energy: -93.281 where: short stacking energy: -53.400 Base-Backbone interact. energy: -1.120 local terms energy: -74.692667 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -117.319052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.319052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.319052 (E_RNA) where: Base-Base interactions energy: -53.960 where: short stacking energy: -43.974 Base-Backbone interact. energy: -0.956 local terms energy: -62.403272 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -7.085 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: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -90.018356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.018356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.018356 (E_RNA) where: Base-Base interactions energy: -33.355 where: short stacking energy: -23.832 Base-Backbone interact. energy: 0.078 local terms energy: -56.740563 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: 7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -83.092267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.092267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.092267 (E_RNA) where: Base-Base interactions energy: -28.895 where: short stacking energy: -27.711 Base-Backbone interact. energy: -0.209 local terms energy: -53.987870 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: 6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -85.103770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.103770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.103770 (E_RNA) where: Base-Base interactions energy: -19.815 where: short stacking energy: -19.815 Base-Backbone interact. energy: -0.131 local terms energy: -65.157442 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: 1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -262.134567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.134567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.134567 (E_RNA) where: Base-Base interactions energy: -159.814 where: short stacking energy: -91.660 Base-Backbone interact. energy: -0.012 local terms energy: -102.309261 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -249.935778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.935778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.935778 (E_RNA) where: Base-Base interactions energy: -166.172 where: short stacking energy: -69.784 Base-Backbone interact. energy: -0.297 local terms energy: -83.466930 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -181.805045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.805045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.805045 (E_RNA) where: Base-Base interactions energy: -108.255 where: short stacking energy: -59.187 Base-Backbone interact. energy: -0.158 local terms energy: -73.392146 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -14.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -158.378020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.378020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.378020 (E_RNA) where: Base-Base interactions energy: -80.953 where: short stacking energy: -43.478 Base-Backbone interact. energy: -0.084 local terms energy: -77.341010 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -10.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -139.143385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.143385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.143385 (E_RNA) where: Base-Base interactions energy: -63.602 where: short stacking energy: -51.076 Base-Backbone interact. energy: -0.048 local terms energy: -75.493536 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -7.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -89.285691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.285691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.285691 (E_RNA) where: Base-Base interactions energy: -26.877 where: short stacking energy: -24.439 Base-Backbone interact. energy: -0.584 local terms energy: -61.825062 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: 4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -86.083046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.083046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.083046 (E_RNA) where: Base-Base interactions energy: -26.135 where: short stacking energy: -22.659 Base-Backbone interact. energy: -0.335 local terms energy: -59.613016 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: 6.178 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: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -99.544727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.544727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.544727 (E_RNA) where: Base-Base interactions energy: -32.795 where: short stacking energy: -28.964 Base-Backbone interact. energy: -0.279 local terms energy: -66.470871 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: 1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -265.309030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.309030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.309030 (E_RNA) where: Base-Base interactions energy: -164.648 where: short stacking energy: -84.123 Base-Backbone interact. energy: -0.033 local terms energy: -100.627444 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -263.952424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.952424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.952424 (E_RNA) where: Base-Base interactions energy: -176.244 where: short stacking energy: -77.234 Base-Backbone interact. energy: -2.921 local terms energy: -84.786850 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -13.068 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: 7 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -173.002977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.002977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.002977 (E_RNA) where: Base-Base interactions energy: -93.758 where: short stacking energy: -64.438 Base-Backbone interact. energy: 0.414 local terms energy: -79.659319 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -10.411 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: 4 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -171.735233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.735233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.735233 (E_RNA) where: Base-Base interactions energy: -92.232 where: short stacking energy: -52.007 Base-Backbone interact. energy: -0.075 local terms energy: -79.428249 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -6.474 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: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -103.803169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.803169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.803169 (E_RNA) where: Base-Base interactions energy: -35.958 where: short stacking energy: -25.109 Base-Backbone interact. energy: -0.347 local terms energy: -67.497826 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: 3.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -94.482921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.482921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.482921 (E_RNA) where: Base-Base interactions energy: -21.491 where: short stacking energy: -21.491 Base-Backbone interact. energy: -0.082 local terms energy: -72.910185 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -95.000960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.000960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.000960 (E_RNA) where: Base-Base interactions energy: -28.641 where: short stacking energy: -25.280 Base-Backbone interact. energy: -0.707 local terms energy: -65.652509 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -76.375258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.375258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.375258 (E_RNA) where: Base-Base interactions energy: -20.082 where: short stacking energy: -16.444 Base-Backbone interact. energy: -0.393 local terms energy: -55.900063 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: 9.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -266.125051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.125051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.125051 (E_RNA) where: Base-Base interactions energy: -161.470 where: short stacking energy: -85.335 Base-Backbone interact. energy: -0.493 local terms energy: -104.162730 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -255.422510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.422510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.422510 (E_RNA) where: Base-Base interactions energy: -171.264 where: short stacking energy: -66.297 Base-Backbone interact. energy: -0.306 local terms energy: -83.853105 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -11.248 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: 7 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -190.871583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.871583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.871583 (E_RNA) where: Base-Base interactions energy: -101.052 where: short stacking energy: -66.984 Base-Backbone interact. energy: -0.119 local terms energy: -89.700604 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -167.459809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.459809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.459809 (E_RNA) where: Base-Base interactions energy: -85.524 where: short stacking energy: -54.893 Base-Backbone interact. energy: -0.915 local terms energy: -81.020246 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -129.235681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.235681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.235681 (E_RNA) where: Base-Base interactions energy: -64.111 where: short stacking energy: -39.906 Base-Backbone interact. energy: -0.235 local terms energy: -64.890302 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -4.194 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: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -81.757823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.757823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.757823 (E_RNA) where: Base-Base interactions energy: -25.958 where: short stacking energy: -20.777 Base-Backbone interact. energy: -0.476 local terms energy: -55.324162 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: 2.558 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: 57 Temperature: 1.285714 Total energy: -90.317365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.317365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.317365 (E_RNA) where: Base-Base interactions energy: -26.182 where: short stacking energy: -26.182 Base-Backbone interact. energy: -0.198 local terms energy: -63.937623 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -84.095556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.095556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.095556 (E_RNA) where: Base-Base interactions energy: -28.884 where: short stacking energy: -28.080 Base-Backbone interact. energy: -0.249 local terms energy: -54.963031 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -10.432 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -272.019806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.019806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.019806 (E_RNA) where: Base-Base interactions energy: -167.313 where: short stacking energy: -92.183 Base-Backbone interact. energy: -0.201 local terms energy: -104.506189 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -257.883497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.883497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.883497 (E_RNA) where: Base-Base interactions energy: -181.752 where: short stacking energy: -69.832 Base-Backbone interact. energy: -0.288 local terms energy: -75.843533 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -11.793 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: 4 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -184.698454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.698454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.698454 (E_RNA) where: Base-Base interactions energy: -91.910 where: short stacking energy: -61.713 Base-Backbone interact. energy: -0.244 local terms energy: -92.543995 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -169.729329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.729329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.729329 (E_RNA) where: Base-Base interactions energy: -88.144 where: short stacking energy: -58.695 Base-Backbone interact. energy: -0.120 local terms energy: -81.464901 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -156.793573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.793573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.793573 (E_RNA) where: Base-Base interactions energy: -82.230 where: short stacking energy: -54.518 Base-Backbone interact. energy: -0.023 local terms energy: -74.540689 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -9.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -81.315934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.315934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.315934 (E_RNA) where: Base-Base interactions energy: -20.284 where: short stacking energy: -20.284 Base-Backbone interact. energy: -0.646 local terms energy: -60.386135 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -13.639 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: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -84.536441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.536441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.536441 (E_RNA) where: Base-Base interactions energy: -28.744 where: short stacking energy: -28.014 Base-Backbone interact. energy: -0.399 local terms energy: -55.393312 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: 5.593 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: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -96.088803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.088803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.088803 (E_RNA) where: Base-Base interactions energy: -28.956 where: short stacking energy: -25.373 Base-Backbone interact. energy: 1.095 local terms energy: -68.227099 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -264.589289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.589289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.589289 (E_RNA) where: Base-Base interactions energy: -155.369 where: short stacking energy: -85.335 Base-Backbone interact. energy: -0.478 local terms energy: -108.742516 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -229.300995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.300995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.300995 (E_RNA) where: Base-Base interactions energy: -152.561 where: short stacking energy: -56.390 Base-Backbone interact. energy: 1.895 local terms energy: -78.635010 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -12.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -181.609745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.609745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.609745 (E_RNA) where: Base-Base interactions energy: -101.918 where: short stacking energy: -58.979 Base-Backbone interact. energy: -0.334 local terms energy: -79.357278 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -8.264 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: 59 Temperature: 1.092857 Total energy: -146.357556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.357556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.357556 (E_RNA) where: Base-Base interactions energy: -68.937 where: short stacking energy: -33.451 Base-Backbone interact. energy: -0.437 local terms energy: -76.983566 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -178.666847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.666847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.666847 (E_RNA) where: Base-Base interactions energy: -101.154 where: short stacking energy: -57.918 Base-Backbone interact. energy: 0.305 local terms energy: -77.818494 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -97.158555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.158555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.158555 (E_RNA) where: Base-Base interactions energy: -37.301 where: short stacking energy: -28.515 Base-Backbone interact. energy: -0.070 local terms energy: -59.787641 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: 5.367 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: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -94.253568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.253568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.253568 (E_RNA) where: Base-Base interactions energy: -33.812 where: short stacking energy: -31.970 Base-Backbone interact. energy: -0.371 local terms energy: -60.070645 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -3.357 tors. eta vs tors. theta energy: 4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -108.180125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.180125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.180125 (E_RNA) where: Base-Base interactions energy: -31.526 where: short stacking energy: -30.337 Base-Backbone interact. energy: -0.118 local terms energy: -76.536120 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -253.766096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.766096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.766096 (E_RNA) where: Base-Base interactions energy: -155.849 where: short stacking energy: -81.892 Base-Backbone interact. energy: -1.169 local terms energy: -96.748324 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -15.721 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: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -236.095375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.095375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.095375 (E_RNA) where: Base-Base interactions energy: -157.895 where: short stacking energy: -67.207 Base-Backbone interact. energy: -0.679 local terms energy: -77.521519 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -11.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -176.815976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.815976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.815976 (E_RNA) where: Base-Base interactions energy: -95.448 where: short stacking energy: -59.742 Base-Backbone interact. energy: -0.274 local terms energy: -81.094270 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -167.148834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.148834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.148834 (E_RNA) where: Base-Base interactions energy: -92.547 where: short stacking energy: -59.043 Base-Backbone interact. energy: 3.040 local terms energy: -77.641726 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -11.342 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: 60 Temperature: 1.157143 Total energy: -154.765932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.765932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.765932 (E_RNA) where: Base-Base interactions energy: -77.875 where: short stacking energy: -45.850 Base-Backbone interact. energy: -0.114 local terms energy: -76.776566 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -7.284 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: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -84.975723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.975723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.975723 (E_RNA) where: Base-Base interactions energy: -25.765 where: short stacking energy: -25.765 Base-Backbone interact. energy: -0.833 local terms energy: -58.377522 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: 3.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -92.043322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.043322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.043322 (E_RNA) where: Base-Base interactions energy: -27.376 where: short stacking energy: -27.376 Base-Backbone interact. energy: -0.228 local terms energy: -64.438752 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: 2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -95.382058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.382058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.382058 (E_RNA) where: Base-Base interactions energy: -42.940 where: short stacking energy: -28.587 Base-Backbone interact. energy: 0.043 local terms energy: -52.484957 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: 5.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -247.823788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.823788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.823788 (E_RNA) where: Base-Base interactions energy: -153.749 where: short stacking energy: -86.517 Base-Backbone interact. energy: 1.515 local terms energy: -95.590278 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -243.742399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.742399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.742399 (E_RNA) where: Base-Base interactions energy: -168.660 where: short stacking energy: -67.429 Base-Backbone interact. energy: -0.901 local terms energy: -74.182206 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -16.281 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: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -176.688590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.688590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.688590 (E_RNA) where: Base-Base interactions energy: -102.975 where: short stacking energy: -69.720 Base-Backbone interact. energy: -0.693 local terms energy: -73.019998 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -7.658 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -17.784 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: 8 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -170.357823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.357823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.357823 (E_RNA) where: Base-Base interactions energy: -96.602 where: short stacking energy: -44.531 Base-Backbone interact. energy: -0.457 local terms energy: -73.298839 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -10.621 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -147.241374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.241374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.241374 (E_RNA) where: Base-Base interactions energy: -88.753 where: short stacking energy: -45.231 Base-Backbone interact. energy: 0.163 local terms energy: -58.651244 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: 1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -106.039559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.039559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.039559 (E_RNA) where: Base-Base interactions energy: -38.112 where: short stacking energy: -38.112 Base-Backbone interact. energy: 0.696 local terms energy: -68.624328 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -100.874033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.874033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.874033 (E_RNA) where: Base-Base interactions energy: -42.844 where: short stacking energy: -38.718 Base-Backbone interact. energy: -0.187 local terms energy: -57.842737 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -100.504959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.504959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.504959 (E_RNA) where: Base-Base interactions energy: -33.405 where: short stacking energy: -19.055 Base-Backbone interact. energy: 0.395 local terms energy: -67.494947 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -252.010954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.010954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.010954 (E_RNA) where: Base-Base interactions energy: -152.717 where: short stacking energy: -77.691 Base-Backbone interact. energy: -1.014 local terms energy: -98.279976 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -249.459810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.459810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.459810 (E_RNA) where: Base-Base interactions energy: -162.890 where: short stacking energy: -63.516 Base-Backbone interact. energy: -1.112 local terms energy: -85.457245 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -15.054 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: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -195.006719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.006719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.006719 (E_RNA) where: Base-Base interactions energy: -106.845 where: short stacking energy: -64.720 Base-Backbone interact. energy: -0.064 local terms energy: -88.098514 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -175.552393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.552393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.552393 (E_RNA) where: Base-Base interactions energy: -91.864 where: short stacking energy: -61.402 Base-Backbone interact. energy: -0.080 local terms energy: -83.608943 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -14.259 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: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -100.730633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.730633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.730633 (E_RNA) where: Base-Base interactions energy: -31.447 where: short stacking energy: -31.447 Base-Backbone interact. energy: -0.276 local terms energy: -69.007652 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -9.557 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: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -136.906611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.906611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.906611 (E_RNA) where: Base-Base interactions energy: -68.589 where: short stacking energy: -37.603 Base-Backbone interact. energy: 1.719 local terms energy: -70.036252 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -91.930765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.930765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.930765 (E_RNA) where: Base-Base interactions energy: -26.117 where: short stacking energy: -26.117 Base-Backbone interact. energy: -0.162 local terms energy: -65.651323 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -96.145766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.145766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.145766 (E_RNA) where: Base-Base interactions energy: -32.259 where: short stacking energy: -25.644 Base-Backbone interact. energy: -0.210 local terms energy: -63.676898 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -0.986 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: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -239.177704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.177704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.177704 (E_RNA) where: Base-Base interactions energy: -146.295 where: short stacking energy: -76.809 Base-Backbone interact. energy: -0.173 local terms energy: -92.709858 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -216.765550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.765550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.765550 (E_RNA) where: Base-Base interactions energy: -129.944 where: short stacking energy: -70.970 Base-Backbone interact. energy: 0.134 local terms energy: -86.956369 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -234.053180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.053180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.053180 (E_RNA) where: Base-Base interactions energy: -147.348 where: short stacking energy: -63.657 Base-Backbone interact. energy: -0.979 local terms energy: -85.726006 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -14.452 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: 4 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -182.706642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.706642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.706642 (E_RNA) where: Base-Base interactions energy: -102.611 where: short stacking energy: -56.357 Base-Backbone interact. energy: -0.668 local terms energy: -79.427842 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -12.880 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: 1 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -113.861495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.861495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.861495 (E_RNA) where: Base-Base interactions energy: -44.521 where: short stacking energy: -44.170 Base-Backbone interact. energy: -0.202 local terms energy: -69.139291 where: bonds (distance) C4'-P energy: -10.908 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -141.438653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.438653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.438653 (E_RNA) where: Base-Base interactions energy: -65.312 where: short stacking energy: -39.683 Base-Backbone interact. energy: -0.141 local terms energy: -75.985664 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -78.658591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.658591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.658591 (E_RNA) where: Base-Base interactions energy: -30.639 where: short stacking energy: -17.148 Base-Backbone interact. energy: -1.474 local terms energy: -46.545835 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -7.722 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: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -78.189314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.189314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.189314 (E_RNA) where: Base-Base interactions energy: -23.530 where: short stacking energy: -20.673 Base-Backbone interact. energy: -0.778 local terms energy: -53.880597 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: 7.807 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: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -256.805691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.805691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.805691 (E_RNA) where: Base-Base interactions energy: -149.810 where: short stacking energy: -86.982 Base-Backbone interact. energy: -0.298 local terms energy: -106.697366 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -23.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -205.771007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.771007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.771007 (E_RNA) where: Base-Base interactions energy: -125.760 where: short stacking energy: -65.413 Base-Backbone interact. energy: -0.874 local terms energy: -79.136546 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -213.536288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.536288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.536288 (E_RNA) where: Base-Base interactions energy: -133.082 where: short stacking energy: -45.991 Base-Backbone interact. energy: 0.270 local terms energy: -80.724000 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -187.980419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.980419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.980419 (E_RNA) where: Base-Base interactions energy: -99.507 where: short stacking energy: -52.911 Base-Backbone interact. energy: -0.307 local terms energy: -88.166527 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -11.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -144.993344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.993344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.993344 (E_RNA) where: Base-Base interactions energy: -80.506 where: short stacking energy: -52.187 Base-Backbone interact. energy: -0.167 local terms energy: -64.319771 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -9.240 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: 64 Temperature: 1.221429 Total energy: -97.508296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.508296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.508296 (E_RNA) where: Base-Base interactions energy: -31.800 where: short stacking energy: -31.257 Base-Backbone interact. energy: -0.784 local terms energy: -64.924635 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: 3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -71.560814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.560814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.560814 (E_RNA) where: Base-Base interactions energy: -15.693 where: short stacking energy: -8.351 Base-Backbone interact. energy: -0.644 local terms energy: -55.223869 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: 11.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -95.256126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.256126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.256126 (E_RNA) where: Base-Base interactions energy: -35.172 where: short stacking energy: -35.172 Base-Backbone interact. energy: -0.287 local terms energy: -59.797194 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -263.083600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.083600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.083600 (E_RNA) where: Base-Base interactions energy: -159.215 where: short stacking energy: -90.672 Base-Backbone interact. energy: -0.103 local terms energy: -103.765405 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -24.463 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: 2 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -231.674530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.674530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.674530 (E_RNA) where: Base-Base interactions energy: -157.784 where: short stacking energy: -57.356 Base-Backbone interact. energy: 0.573 local terms energy: -74.464127 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -4.411 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -210.293694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.293694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.293694 (E_RNA) where: Base-Base interactions energy: -120.428 where: short stacking energy: -73.269 Base-Backbone interact. energy: -0.328 local terms energy: -89.537448 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -174.637658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.637658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.637658 (E_RNA) where: Base-Base interactions energy: -98.627 where: short stacking energy: -68.363 Base-Backbone interact. energy: -0.556 local terms energy: -75.454262 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -146.137406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.137406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.137406 (E_RNA) where: Base-Base interactions energy: -80.196 where: short stacking energy: -48.659 Base-Backbone interact. energy: -0.629 local terms energy: -65.312814 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -106.014461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.014461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.014461 (E_RNA) where: Base-Base interactions energy: -31.688 where: short stacking energy: -19.917 Base-Backbone interact. energy: -0.234 local terms energy: -74.092573 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -16.732 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: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -88.727677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.727677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.727677 (E_RNA) where: Base-Base interactions energy: -31.398 where: short stacking energy: -18.003 Base-Backbone interact. energy: -0.326 local terms energy: -57.002744 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -12.587 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: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -79.647973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.647973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.647973 (E_RNA) where: Base-Base interactions energy: -18.473 where: short stacking energy: -18.473 Base-Backbone interact. energy: -0.274 local terms energy: -60.900166 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: 1.902 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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -235.369477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.369477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.369477 (E_RNA) where: Base-Base interactions energy: -153.611 where: short stacking energy: -60.786 Base-Backbone interact. energy: 0.828 local terms energy: -82.586627 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -10.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -243.453479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.453479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.453479 (E_RNA) where: Base-Base interactions energy: -147.938 where: short stacking energy: -79.006 Base-Backbone interact. energy: -0.058 local terms energy: -95.457680 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -23.968 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: 8 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -214.564268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.564268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.564268 (E_RNA) where: Base-Base interactions energy: -120.053 where: short stacking energy: -66.811 Base-Backbone interact. energy: -0.591 local terms energy: -93.921164 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -164.945149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.945149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.945149 (E_RNA) where: Base-Base interactions energy: -91.834 where: short stacking energy: -62.634 Base-Backbone interact. energy: -0.850 local terms energy: -72.260646 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -12.084 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: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -166.558973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.558973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.558973 (E_RNA) where: Base-Base interactions energy: -90.147 where: short stacking energy: -51.233 Base-Backbone interact. energy: -1.201 local terms energy: -75.211554 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -10.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -89.029356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.029356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.029356 (E_RNA) where: Base-Base interactions energy: -29.528 where: short stacking energy: -21.503 Base-Backbone interact. energy: -0.384 local terms energy: -59.117542 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -11.840 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: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -114.648871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.648871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.648871 (E_RNA) where: Base-Base interactions energy: -51.169 where: short stacking energy: -33.946 Base-Backbone interact. energy: -0.639 local terms energy: -62.840835 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -3.437 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: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -73.516644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.516644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.516644 (E_RNA) where: Base-Base interactions energy: -13.415 where: short stacking energy: -12.626 Base-Backbone interact. energy: -0.261 local terms energy: -59.839805 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: 7.060 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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -247.193878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.193878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.193878 (E_RNA) where: Base-Base interactions energy: -154.200 where: short stacking energy: -62.777 Base-Backbone interact. energy: -0.474 local terms energy: -92.519876 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -239.038999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.038999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.038999 (E_RNA) where: Base-Base interactions energy: -133.905 where: short stacking energy: -74.863 Base-Backbone interact. energy: -0.004 local terms energy: -105.129284 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -19.081 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: 8 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -219.111246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.111246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.111246 (E_RNA) where: Base-Base interactions energy: -126.798 where: short stacking energy: -70.677 Base-Backbone interact. energy: -0.294 local terms energy: -92.019498 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -17.349 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: 4 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -168.355695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.355695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.355695 (E_RNA) where: Base-Base interactions energy: -86.909 where: short stacking energy: -55.019 Base-Backbone interact. energy: -0.808 local terms energy: -80.638413 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -9.409 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: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -173.136383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.136383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.136383 (E_RNA) where: Base-Base interactions energy: -95.130 where: short stacking energy: -48.446 Base-Backbone interact. energy: -0.099 local terms energy: -77.908256 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -124.829206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.829206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.829206 (E_RNA) where: Base-Base interactions energy: -46.861 where: short stacking energy: -46.038 Base-Backbone interact. energy: -0.194 local terms energy: -77.773935 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -9.108 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: 67 Temperature: 1.285714 Total energy: -71.714381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.714381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.714381 (E_RNA) where: Base-Base interactions energy: -23.966 where: short stacking energy: -19.465 Base-Backbone interact. energy: -0.487 local terms energy: -47.261527 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: 6.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -89.084288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.084288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.084288 (E_RNA) where: Base-Base interactions energy: -30.495 where: short stacking energy: -13.225 Base-Backbone interact. energy: 0.433 local terms energy: -59.021969 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: 6.632 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: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -251.918472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.918472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.918472 (E_RNA) where: Base-Base interactions energy: -155.691 where: short stacking energy: -93.034 Base-Backbone interact. energy: -0.010 local terms energy: -96.217838 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -237.795100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.795100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.795100 (E_RNA) where: Base-Base interactions energy: -155.045 where: short stacking energy: -75.997 Base-Backbone interact. energy: -0.498 local terms energy: -82.252140 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -15.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -217.754353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.754353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.754353 (E_RNA) where: Base-Base interactions energy: -130.956 where: short stacking energy: -65.720 Base-Backbone interact. energy: -0.124 local terms energy: -86.674171 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -162.866621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.866621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.866621 (E_RNA) where: Base-Base interactions energy: -87.834 where: short stacking energy: -53.584 Base-Backbone interact. energy: -0.522 local terms energy: -74.510783 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -158.621289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.621289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.621289 (E_RNA) where: Base-Base interactions energy: -85.221 where: short stacking energy: -51.395 Base-Backbone interact. energy: 0.804 local terms energy: -74.203912 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -9.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -96.196913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.196913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.196913 (E_RNA) where: Base-Base interactions energy: -31.812 where: short stacking energy: -20.409 Base-Backbone interact. energy: 0.015 local terms energy: -64.399719 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -7.629 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: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -93.863430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.863430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.863430 (E_RNA) where: Base-Base interactions energy: -30.450 where: short stacking energy: -29.793 Base-Backbone interact. energy: 0.477 local terms energy: -63.890343 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: 1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -94.846725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.846725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.846725 (E_RNA) where: Base-Base interactions energy: -33.089 where: short stacking energy: -28.749 Base-Backbone interact. energy: -0.005 local terms energy: -61.752539 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: 3.147 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: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -259.352467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.352467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.352467 (E_RNA) where: Base-Base interactions energy: -152.679 where: short stacking energy: -82.880 Base-Backbone interact. energy: -0.000 local terms energy: -106.673061 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -23.955 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: 2 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -240.054511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.054511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.054511 (E_RNA) where: Base-Base interactions energy: -159.748 where: short stacking energy: -68.449 Base-Backbone interact. energy: -0.636 local terms energy: -79.670441 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -17.456 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: 69 Temperature: 1.028571 Total energy: -217.818925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.818925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.818925 (E_RNA) where: Base-Base interactions energy: -125.793 where: short stacking energy: -65.094 Base-Backbone interact. energy: -1.060 local terms energy: -90.965494 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -163.810857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.810857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.810857 (E_RNA) where: Base-Base interactions energy: -98.371 where: short stacking energy: -55.876 Base-Backbone interact. energy: 0.465 local terms energy: -65.905247 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -7.965 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: 4 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -167.771317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.771317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.771317 (E_RNA) where: Base-Base interactions energy: -88.131 where: short stacking energy: -48.510 Base-Backbone interact. energy: -0.564 local terms energy: -79.076371 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -107.505241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.505241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.505241 (E_RNA) where: Base-Base interactions energy: -32.799 where: short stacking energy: -23.332 Base-Backbone interact. energy: -0.169 local terms energy: -74.538058 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -72.268286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.268286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.268286 (E_RNA) where: Base-Base interactions energy: -12.953 where: short stacking energy: -12.953 Base-Backbone interact. energy: -0.670 local terms energy: -58.644479 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: 1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -92.265712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.265712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.265712 (E_RNA) where: Base-Base interactions energy: -25.545 where: short stacking energy: -23.199 Base-Backbone interact. energy: 0.047 local terms energy: -66.766920 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: 2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -268.344990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.344990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.344990 (E_RNA) where: Base-Base interactions energy: -163.959 where: short stacking energy: -99.105 Base-Backbone interact. energy: -0.013 local terms energy: -104.373393 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -235.526952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.526952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.526952 (E_RNA) where: Base-Base interactions energy: -145.560 where: short stacking energy: -64.451 Base-Backbone interact. energy: -0.566 local terms energy: -89.400933 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -183.590225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.590225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.590225 (E_RNA) where: Base-Base interactions energy: -101.858 where: short stacking energy: -59.514 Base-Backbone interact. energy: -0.234 local terms energy: -81.497854 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -9.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -214.020680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.020680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.020680 (E_RNA) where: Base-Base interactions energy: -127.216 where: short stacking energy: -62.935 Base-Backbone interact. energy: -1.029 local terms energy: -85.775436 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -148.508097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.508097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.508097 (E_RNA) where: Base-Base interactions energy: -81.926 where: short stacking energy: -36.962 Base-Backbone interact. energy: -0.283 local terms energy: -66.298977 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -101.156058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.156058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.156058 (E_RNA) where: Base-Base interactions energy: -36.355 where: short stacking energy: -33.943 Base-Backbone interact. energy: -0.455 local terms energy: -64.346555 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: 2.132 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: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -96.290780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.290780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.290780 (E_RNA) where: Base-Base interactions energy: -31.767 where: short stacking energy: -20.115 Base-Backbone interact. energy: -1.490 local terms energy: -63.034129 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -82.249784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.249784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.249784 (E_RNA) where: Base-Base interactions energy: -24.335 where: short stacking energy: -22.366 Base-Backbone interact. energy: -0.993 local terms energy: -56.921994 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -8.153 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: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -278.932614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.932614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.932614 (E_RNA) where: Base-Base interactions energy: -164.040 where: short stacking energy: -99.151 Base-Backbone interact. energy: -0.056 local terms energy: -114.836655 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -197.479555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.479555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.479555 (E_RNA) where: Base-Base interactions energy: -111.920 where: short stacking energy: -64.425 Base-Backbone interact. energy: -0.318 local terms energy: -85.241325 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -237.070858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.070858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.070858 (E_RNA) where: Base-Base interactions energy: -152.566 where: short stacking energy: -71.555 Base-Backbone interact. energy: -0.356 local terms energy: -84.148299 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -234.033226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.033226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.033226 (E_RNA) where: Base-Base interactions energy: -152.604 where: short stacking energy: -67.866 Base-Backbone interact. energy: -0.046 local terms energy: -81.383587 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -154.512995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.512995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.512995 (E_RNA) where: Base-Base interactions energy: -75.751 where: short stacking energy: -37.106 Base-Backbone interact. energy: -0.617 local terms energy: -78.145442 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -6.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -114.453200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.453200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.453200 (E_RNA) where: Base-Base interactions energy: -42.079 where: short stacking energy: -42.079 Base-Backbone interact. energy: 4.044 local terms energy: -76.418777 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -14.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -73.350092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.350092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.350092 (E_RNA) where: Base-Base interactions energy: -21.811 where: short stacking energy: -17.619 Base-Backbone interact. energy: -0.593 local terms energy: -50.946026 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -3.758 tors. eta vs tors. theta energy: 3.933 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: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -85.081115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.081115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.081115 (E_RNA) where: Base-Base interactions energy: -29.770 where: short stacking energy: -26.002 Base-Backbone interact. energy: -0.560 local terms energy: -54.751476 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: 4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -268.168770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.168770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.168770 (E_RNA) where: Base-Base interactions energy: -160.932 where: short stacking energy: -92.085 Base-Backbone interact. energy: -0.282 local terms energy: -106.954639 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -219.381534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.381534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.381534 (E_RNA) where: Base-Base interactions energy: -127.411 where: short stacking energy: -68.059 Base-Backbone interact. energy: -0.233 local terms energy: -91.738011 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -15.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -264.774472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.774472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.774472 (E_RNA) where: Base-Base interactions energy: -170.965 where: short stacking energy: -70.707 Base-Backbone interact. energy: -0.084 local terms energy: -93.725135 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -19.183 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: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -209.814836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.814836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.814836 (E_RNA) where: Base-Base interactions energy: -139.665 where: short stacking energy: -49.940 Base-Backbone interact. energy: -0.713 local terms energy: -69.436613 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -9.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -160.844385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.844385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.844385 (E_RNA) where: Base-Base interactions energy: -78.995 where: short stacking energy: -47.881 Base-Backbone interact. energy: -0.081 local terms energy: -81.768651 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -113.811787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.811787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.811787 (E_RNA) where: Base-Base interactions energy: -50.530 where: short stacking energy: -36.590 Base-Backbone interact. energy: -0.352 local terms energy: -62.929630 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -4.361 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: 1 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -103.612363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.612363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.612363 (E_RNA) where: Base-Base interactions energy: -40.758 where: short stacking energy: -26.628 Base-Backbone interact. energy: -0.144 local terms energy: -62.710341 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: 7.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -74.979513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.979513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.979513 (E_RNA) where: Base-Base interactions energy: -14.315 where: short stacking energy: -12.424 Base-Backbone interact. energy: -1.231 local terms energy: -59.433782 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: 7.482 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: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -267.645301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.645301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.645301 (E_RNA) where: Base-Base interactions energy: -161.980 where: short stacking energy: -92.642 Base-Backbone interact. energy: -0.000 local terms energy: -105.664762 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -14.461 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: 8 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -249.596405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.596405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.596405 (E_RNA) where: Base-Base interactions energy: -162.340 where: short stacking energy: -71.010 Base-Backbone interact. energy: -0.004 local terms energy: -87.252366 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -12.746 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: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -208.724404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.724404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.724404 (E_RNA) where: Base-Base interactions energy: -117.940 where: short stacking energy: -68.683 Base-Backbone interact. energy: -0.140 local terms energy: -90.645015 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -14.273 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: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -215.458617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.458617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.458617 (E_RNA) where: Base-Base interactions energy: -129.896 where: short stacking energy: -46.816 Base-Backbone interact. energy: -0.510 local terms energy: -85.053363 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -9.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -148.265628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.265628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.265628 (E_RNA) where: Base-Base interactions energy: -69.241 where: short stacking energy: -32.123 Base-Backbone interact. energy: 1.026 local terms energy: -80.050700 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -95.791975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.791975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.791975 (E_RNA) where: Base-Base interactions energy: -28.007 where: short stacking energy: -20.563 Base-Backbone interact. energy: -0.278 local terms energy: -67.507352 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: 0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -112.202546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.202546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.202546 (E_RNA) where: Base-Base interactions energy: -49.045 where: short stacking energy: -18.546 Base-Backbone interact. energy: -0.185 local terms energy: -62.972177 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: 5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -82.327861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.327861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.327861 (E_RNA) where: Base-Base interactions energy: -25.883 where: short stacking energy: -21.845 Base-Backbone interact. energy: -0.530 local terms energy: -55.915263 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -261.795765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.795765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.795765 (E_RNA) where: Base-Base interactions energy: -163.236 where: short stacking energy: -73.874 Base-Backbone interact. energy: -2.231 local terms energy: -96.328283 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -262.100542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.100542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.100542 (E_RNA) where: Base-Base interactions energy: -154.145 where: short stacking energy: -80.912 Base-Backbone interact. energy: -0.001 local terms energy: -107.954523 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -221.519710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.519710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.519710 (E_RNA) where: Base-Base interactions energy: -138.241 where: short stacking energy: -60.756 Base-Backbone interact. energy: -0.249 local terms energy: -83.029546 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -9.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -205.155625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.155625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.155625 (E_RNA) where: Base-Base interactions energy: -118.521 where: short stacking energy: -76.028 Base-Backbone interact. energy: 0.971 local terms energy: -87.606045 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -174.444570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.444570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.444570 (E_RNA) where: Base-Base interactions energy: -90.472 where: short stacking energy: -51.973 Base-Backbone interact. energy: -0.861 local terms energy: -83.111965 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -102.484502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.484502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.484502 (E_RNA) where: Base-Base interactions energy: -46.811 where: short stacking energy: -22.184 Base-Backbone interact. energy: 0.257 local terms energy: -55.930812 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: 4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -115.044693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.044693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.044693 (E_RNA) where: Base-Base interactions energy: -42.360 where: short stacking energy: -30.717 Base-Backbone interact. energy: -0.881 local terms energy: -71.804250 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -100.520572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.520572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.520572 (E_RNA) where: Base-Base interactions energy: -35.928 where: short stacking energy: -24.263 Base-Backbone interact. energy: -0.317 local terms energy: -64.275698 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -275.243837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.243837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.243837 (E_RNA) where: Base-Base interactions energy: -178.653 where: short stacking energy: -78.573 Base-Backbone interact. energy: -0.291 local terms energy: -96.299528 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -252.622988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.622988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.622988 (E_RNA) where: Base-Base interactions energy: -151.757 where: short stacking energy: -89.003 Base-Backbone interact. energy: -0.003 local terms energy: -100.863706 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -225.276729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.276729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.276729 (E_RNA) where: Base-Base interactions energy: -147.117 where: short stacking energy: -66.686 Base-Backbone interact. energy: -0.170 local terms energy: -77.989506 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -11.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -160.104167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.104167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.104167 (E_RNA) where: Base-Base interactions energy: -75.122 where: short stacking energy: -41.995 Base-Backbone interact. energy: -0.337 local terms energy: -84.644589 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -9.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -162.601811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.601811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.601811 (E_RNA) where: Base-Base interactions energy: -86.663 where: short stacking energy: -46.685 Base-Backbone interact. energy: 0.220 local terms energy: -76.159500 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -3.664 tors. eta vs tors. theta energy: -11.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -129.422355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.422355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.422355 (E_RNA) where: Base-Base interactions energy: -60.567 where: short stacking energy: -40.279 Base-Backbone interact. energy: -0.203 local terms energy: -68.652439 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -86.318512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.318512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.318512 (E_RNA) where: Base-Base interactions energy: -24.235 where: short stacking energy: -18.420 Base-Backbone interact. energy: -0.352 local terms energy: -61.731340 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: 2.457 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: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -103.285707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.285707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.285707 (E_RNA) where: Base-Base interactions energy: -38.659 where: short stacking energy: -30.159 Base-Backbone interact. energy: -0.371 local terms energy: -64.254785 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -270.381961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.381961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.381961 (E_RNA) where: Base-Base interactions energy: -169.385 where: short stacking energy: -91.362 Base-Backbone interact. energy: -0.016 local terms energy: -100.980387 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -27.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -269.871289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.871289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.871289 (E_RNA) where: Base-Base interactions energy: -170.282 where: short stacking energy: -79.642 Base-Backbone interact. energy: -0.052 local terms energy: -99.537567 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -15.788 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: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -209.515551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.515551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.515551 (E_RNA) where: Base-Base interactions energy: -137.050 where: short stacking energy: -51.494 Base-Backbone interact. energy: -0.417 local terms energy: -72.048698 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -7.646 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: 4 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -156.720127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.720127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.720127 (E_RNA) where: Base-Base interactions energy: -83.266 where: short stacking energy: -55.225 Base-Backbone interact. energy: -0.193 local terms energy: -73.261047 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -142.544288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.544288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.544288 (E_RNA) where: Base-Base interactions energy: -66.462 where: short stacking energy: -44.355 Base-Backbone interact. energy: -0.166 local terms energy: -75.915932 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -8.328 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: 76 Temperature: 1.221429 Total energy: -161.920886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.920886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.920886 (E_RNA) where: Base-Base interactions energy: -99.304 where: short stacking energy: -44.244 Base-Backbone interact. energy: 3.360 local terms energy: -65.977185 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -5.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -82.620627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.620627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.620627 (E_RNA) where: Base-Base interactions energy: -29.353 where: short stacking energy: -16.248 Base-Backbone interact. energy: 0.836 local terms energy: -54.103858 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: 5.062 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: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -83.713164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.713164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.713164 (E_RNA) where: Base-Base interactions energy: -24.052 where: short stacking energy: -19.407 Base-Backbone interact. energy: -0.252 local terms energy: -59.409223 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -264.794708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.794708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.794708 (E_RNA) where: Base-Base interactions energy: -161.012 where: short stacking energy: -77.435 Base-Backbone interact. energy: -0.012 local terms energy: -103.770476 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -15.558 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: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -272.587106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.587106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.587106 (E_RNA) where: Base-Base interactions energy: -180.272 where: short stacking energy: -79.751 Base-Backbone interact. energy: -0.059 local terms energy: -92.256038 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -207.878373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.878373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.878373 (E_RNA) where: Base-Base interactions energy: -139.283 where: short stacking energy: -51.299 Base-Backbone interact. energy: -0.374 local terms energy: -68.220489 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -5.984 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: 6 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -144.786354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.786354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.786354 (E_RNA) where: Base-Base interactions energy: -72.413 where: short stacking energy: -32.720 Base-Backbone interact. energy: 1.023 local terms energy: -73.397126 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -153.607292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.607292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.607292 (E_RNA) where: Base-Base interactions energy: -80.685 where: short stacking energy: -47.370 Base-Backbone interact. energy: -0.079 local terms energy: -72.843588 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -4.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -162.590947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.590947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.590947 (E_RNA) where: Base-Base interactions energy: -84.891 where: short stacking energy: -49.867 Base-Backbone interact. energy: 0.561 local terms energy: -78.261517 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -10.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -83.969694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.969694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.969694 (E_RNA) where: Base-Base interactions energy: -30.762 where: short stacking energy: -29.200 Base-Backbone interact. energy: -0.551 local terms energy: -52.656906 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: 1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -92.402941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.402941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.402941 (E_RNA) where: Base-Base interactions energy: -43.057 where: short stacking energy: -34.916 Base-Backbone interact. energy: -0.915 local terms energy: -48.430981 where: bonds (distance) C4'-P energy: -8.230 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -287.606032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.606032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.606032 (E_RNA) where: Base-Base interactions energy: -186.956 where: short stacking energy: -80.333 Base-Backbone interact. energy: -0.751 local terms energy: -99.898884 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -245.778539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.778539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.778539 (E_RNA) where: Base-Base interactions energy: -148.707 where: short stacking energy: -74.532 Base-Backbone interact. energy: -0.679 local terms energy: -96.392895 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -228.352035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.352035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.352035 (E_RNA) where: Base-Base interactions energy: -138.203 where: short stacking energy: -59.741 Base-Backbone interact. energy: -0.846 local terms energy: -89.303007 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -167.285140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.285140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.285140 (E_RNA) where: Base-Base interactions energy: -85.928 where: short stacking energy: -44.368 Base-Backbone interact. energy: 0.054 local terms energy: -81.410946 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -8.100 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: 7 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -132.439569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.439569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.439569 (E_RNA) where: Base-Base interactions energy: -61.751 where: short stacking energy: -27.217 Base-Backbone interact. energy: -0.609 local terms energy: -70.078702 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: 1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -148.518299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.518299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.518299 (E_RNA) where: Base-Base interactions energy: -69.173 where: short stacking energy: -35.666 Base-Backbone interact. energy: -0.299 local terms energy: -79.046136 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -10.283 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: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -97.129082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.129082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.129082 (E_RNA) where: Base-Base interactions energy: -38.576 where: short stacking energy: -30.990 Base-Backbone interact. energy: -0.262 local terms energy: -58.290329 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: 3.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -69.929797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.929797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.929797 (E_RNA) where: Base-Base interactions energy: -18.009 where: short stacking energy: -10.647 Base-Backbone interact. energy: -1.569 local terms energy: -50.352124 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: 9.331 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: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -291.054857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.054857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.054857 (E_RNA) where: Base-Base interactions energy: -190.319 where: short stacking energy: -90.692 Base-Backbone interact. energy: -0.827 local terms energy: -99.908863 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -12.143 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: 3 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -237.416028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.416028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.416028 (E_RNA) where: Base-Base interactions energy: -145.193 where: short stacking energy: -73.868 Base-Backbone interact. energy: -0.215 local terms energy: -92.007676 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -10.491 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: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -209.072593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.072593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.072593 (E_RNA) where: Base-Base interactions energy: -130.421 where: short stacking energy: -50.701 Base-Backbone interact. energy: -0.486 local terms energy: -78.164914 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -164.707515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.707515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.707515 (E_RNA) where: Base-Base interactions energy: -91.231 where: short stacking energy: -51.090 Base-Backbone interact. energy: -0.319 local terms energy: -73.156866 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -156.464463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.464463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.464463 (E_RNA) where: Base-Base interactions energy: -81.514 where: short stacking energy: -42.961 Base-Backbone interact. energy: 1.609 local terms energy: -76.559335 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -147.013248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.013248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.013248 (E_RNA) where: Base-Base interactions energy: -81.097 where: short stacking energy: -40.440 Base-Backbone interact. energy: -0.496 local terms energy: -65.420246 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -94.492273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.492273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.492273 (E_RNA) where: Base-Base interactions energy: -40.808 where: short stacking energy: -39.838 Base-Backbone interact. energy: -0.261 local terms energy: -53.424079 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -86.938341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.938341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.938341 (E_RNA) where: Base-Base interactions energy: -36.588 where: short stacking energy: -19.735 Base-Backbone interact. energy: -0.218 local terms energy: -50.132226 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: 4.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -286.537040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.537040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.537040 (E_RNA) where: Base-Base interactions energy: -187.201 where: short stacking energy: -86.200 Base-Backbone interact. energy: -0.202 local terms energy: -99.133660 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -252.714320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.714320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.714320 (E_RNA) where: Base-Base interactions energy: -158.055 where: short stacking energy: -80.603 Base-Backbone interact. energy: -0.145 local terms energy: -94.514085 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -218.128348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.128348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.128348 (E_RNA) where: Base-Base interactions energy: -138.248 where: short stacking energy: -49.933 Base-Backbone interact. energy: -0.839 local terms energy: -79.041215 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -162.545914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.545914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.545914 (E_RNA) where: Base-Base interactions energy: -84.424 where: short stacking energy: -34.293 Base-Backbone interact. energy: -0.158 local terms energy: -77.963800 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -4.860 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: 4 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -138.281734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.281734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.281734 (E_RNA) where: Base-Base interactions energy: -73.137 where: short stacking energy: -41.952 Base-Backbone interact. energy: -0.239 local terms energy: -64.905175 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -122.383922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.383922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.383922 (E_RNA) where: Base-Base interactions energy: -64.753 where: short stacking energy: -23.447 Base-Backbone interact. energy: -0.877 local terms energy: -56.753936 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: 2.298 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: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -88.093845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.093845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.093845 (E_RNA) where: Base-Base interactions energy: -42.237 where: short stacking energy: -32.241 Base-Backbone interact. energy: -1.040 local terms energy: -44.817345 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -7.558 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -8.242 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: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -81.912212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.912212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.912212 (E_RNA) where: Base-Base interactions energy: -33.711 where: short stacking energy: -29.821 Base-Backbone interact. energy: -0.317 local terms energy: -47.884150 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: 1.392 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -298.766723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.766723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.766723 (E_RNA) where: Base-Base interactions energy: -194.319 where: short stacking energy: -83.310 Base-Backbone interact. energy: -0.103 local terms energy: -104.344585 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -22.455 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: 3 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -236.156570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.156570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.156570 (E_RNA) where: Base-Base interactions energy: -147.148 where: short stacking energy: -66.758 Base-Backbone interact. energy: -0.473 local terms energy: -88.535059 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -18.254 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: 2 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -235.734264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.734264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.734264 (E_RNA) where: Base-Base interactions energy: -142.336 where: short stacking energy: -50.925 Base-Backbone interact. energy: -0.357 local terms energy: -93.041092 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -150.866638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.866638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.866638 (E_RNA) where: Base-Base interactions energy: -76.676 where: short stacking energy: -48.812 Base-Backbone interact. energy: -0.825 local terms energy: -73.365931 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -3.250 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: 6 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -194.780847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.780847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.780847 (E_RNA) where: Base-Base interactions energy: -112.875 where: short stacking energy: -63.128 Base-Backbone interact. energy: -0.045 local terms energy: -81.860583 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -7.933 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: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -129.232655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.232655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.232655 (E_RNA) where: Base-Base interactions energy: -71.345 where: short stacking energy: -38.437 Base-Backbone interact. energy: 0.186 local terms energy: -58.073842 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -86.229979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.229979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.229979 (E_RNA) where: Base-Base interactions energy: -18.707 where: short stacking energy: -13.542 Base-Backbone interact. energy: -1.115 local terms energy: -66.407385 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: 3.155 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: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -100.053569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.053569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.053569 (E_RNA) where: Base-Base interactions energy: -33.836 where: short stacking energy: -12.243 Base-Backbone interact. energy: -0.425 local terms energy: -65.792064 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: 6.761 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: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -299.301567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.301567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.301567 (E_RNA) where: Base-Base interactions energy: -196.029 where: short stacking energy: -91.529 Base-Backbone interact. energy: -0.140 local terms energy: -103.132308 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -13.506 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: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -244.467418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.467418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.467418 (E_RNA) where: Base-Base interactions energy: -162.284 where: short stacking energy: -75.010 Base-Backbone interact. energy: -0.104 local terms energy: -82.079510 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -17.021 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: 82 Temperature: 1.028571 Total energy: -238.370019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.370019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.370019 (E_RNA) where: Base-Base interactions energy: -160.611 where: short stacking energy: -69.376 Base-Backbone interact. energy: -1.629 local terms energy: -76.130315 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -6.412 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: 4 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -168.036716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.036716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.036716 (E_RNA) where: Base-Base interactions energy: -83.925 where: short stacking energy: -48.871 Base-Backbone interact. energy: 1.109 local terms energy: -85.220289 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -11.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -175.126449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.126449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.126449 (E_RNA) where: Base-Base interactions energy: -104.624 where: short stacking energy: -54.905 Base-Backbone interact. energy: -0.013 local terms energy: -70.490108 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -10.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -124.842486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.842486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.842486 (E_RNA) where: Base-Base interactions energy: -54.970 where: short stacking energy: -25.678 Base-Backbone interact. energy: -0.266 local terms energy: -69.606646 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -101.923554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.923554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.923554 (E_RNA) where: Base-Base interactions energy: -42.674 where: short stacking energy: -23.980 Base-Backbone interact. energy: -0.285 local terms energy: -58.964482 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: 1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -86.124090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.124090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.124090 (E_RNA) where: Base-Base interactions energy: -26.283 where: short stacking energy: -23.608 Base-Backbone interact. energy: -0.409 local terms energy: -59.431936 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -290.661784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.661784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.661784 (E_RNA) where: Base-Base interactions energy: -198.098 where: short stacking energy: -93.247 Base-Backbone interact. energy: -0.145 local terms energy: -92.418384 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -267.618274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.618274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.618274 (E_RNA) where: Base-Base interactions energy: -184.656 where: short stacking energy: -76.937 Base-Backbone interact. energy: 0.581 local terms energy: -83.542898 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -13.069 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: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -241.398863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.398863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.398863 (E_RNA) where: Base-Base interactions energy: -155.786 where: short stacking energy: -75.511 Base-Backbone interact. energy: 0.094 local terms energy: -85.707588 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -184.314563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.314563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.314563 (E_RNA) where: Base-Base interactions energy: -105.434 where: short stacking energy: -55.206 Base-Backbone interact. energy: 0.727 local terms energy: -79.607877 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: -13.474 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: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -188.455820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.455820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.455820 (E_RNA) where: Base-Base interactions energy: -108.698 where: short stacking energy: -61.728 Base-Backbone interact. energy: -0.522 local terms energy: -79.235810 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -11.774 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: 7 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -141.950838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.950838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.950838 (E_RNA) where: Base-Base interactions energy: -64.854 where: short stacking energy: -34.962 Base-Backbone interact. energy: -0.402 local terms energy: -76.695315 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -18.450 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: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -104.540438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.540438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.540438 (E_RNA) where: Base-Base interactions energy: -34.095 where: short stacking energy: -38.056 Base-Backbone interact. energy: -0.798 local terms energy: -69.647804 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -3.454 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: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -84.412734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.412734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.412734 (E_RNA) where: Base-Base interactions energy: -22.859 where: short stacking energy: -20.380 Base-Backbone interact. energy: -0.259 local terms energy: -61.294320 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: 3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -280.536097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.536097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.536097 (E_RNA) where: Base-Base interactions energy: -182.959 where: short stacking energy: -79.861 Base-Backbone interact. energy: -0.105 local terms energy: -97.472675 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -18.017 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: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -261.353745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.353745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.353745 (E_RNA) where: Base-Base interactions energy: -175.894 where: short stacking energy: -66.009 Base-Backbone interact. energy: -0.393 local terms energy: -85.066477 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -209.573689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.573689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.573689 (E_RNA) where: Base-Base interactions energy: -122.366 where: short stacking energy: -60.817 Base-Backbone interact. energy: -0.150 local terms energy: -87.056818 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -217.197572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.197572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.197572 (E_RNA) where: Base-Base interactions energy: -131.696 where: short stacking energy: -66.773 Base-Backbone interact. energy: -1.176 local terms energy: -84.325774 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -170.807421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.807421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.807421 (E_RNA) where: Base-Base interactions energy: -90.503 where: short stacking energy: -54.224 Base-Backbone interact. energy: -0.274 local terms energy: -80.030517 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -150.114824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.114824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.114824 (E_RNA) where: Base-Base interactions energy: -79.482 where: short stacking energy: -38.324 Base-Backbone interact. energy: -0.456 local terms energy: -70.176643 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -91.523110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.523110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.523110 (E_RNA) where: Base-Base interactions energy: -22.781 where: short stacking energy: -17.242 Base-Backbone interact. energy: -0.221 local terms energy: -68.520885 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: 5.934 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: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -89.700342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.700342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.700342 (E_RNA) where: Base-Base interactions energy: -28.604 where: short stacking energy: -19.420 Base-Backbone interact. energy: -0.165 local terms energy: -60.931891 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: 0.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -290.463432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.463432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.463432 (E_RNA) where: Base-Base interactions energy: -193.463 where: short stacking energy: -82.895 Base-Backbone interact. energy: -0.203 local terms energy: -96.797096 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -269.792620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.792620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.792620 (E_RNA) where: Base-Base interactions energy: -198.647 where: short stacking energy: -80.552 Base-Backbone interact. energy: 3.086 local terms energy: -74.232019 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -8.524 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -16.604 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: 6 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -207.932060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.932060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.932060 (E_RNA) where: Base-Base interactions energy: -125.952 where: short stacking energy: -72.795 Base-Backbone interact. energy: 0.155 local terms energy: -82.134888 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -241.673225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.673225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.673225 (E_RNA) where: Base-Base interactions energy: -146.837 where: short stacking energy: -78.481 Base-Backbone interact. energy: -0.262 local terms energy: -94.574347 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -147.855720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.855720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.855720 (E_RNA) where: Base-Base interactions energy: -75.258 where: short stacking energy: -34.340 Base-Backbone interact. energy: 0.006 local terms energy: -72.603757 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -156.004318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.004318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.004318 (E_RNA) where: Base-Base interactions energy: -79.859 where: short stacking energy: -49.898 Base-Backbone interact. energy: -0.027 local terms energy: -76.118570 where: bonds (distance) C4'-P energy: -10.813 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -111.445969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.445969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.445969 (E_RNA) where: Base-Base interactions energy: -33.728 where: short stacking energy: -33.928 Base-Backbone interact. energy: -0.196 local terms energy: -77.522510 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -92.341482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.341482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.341482 (E_RNA) where: Base-Base interactions energy: -29.364 where: short stacking energy: -20.762 Base-Backbone interact. energy: -0.479 local terms energy: -62.498414 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -255.197155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.197155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.197155 (E_RNA) where: Base-Base interactions energy: -171.138 where: short stacking energy: -71.634 Base-Backbone interact. energy: -0.165 local terms energy: -83.893945 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -14.609 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: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -262.670786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.670786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.670786 (E_RNA) where: Base-Base interactions energy: -177.962 where: short stacking energy: -74.719 Base-Backbone interact. energy: -0.185 local terms energy: -84.524127 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -15.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -236.186551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.186551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.186551 (E_RNA) where: Base-Base interactions energy: -151.597 where: short stacking energy: -80.297 Base-Backbone interact. energy: -0.356 local terms energy: -84.233463 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -214.249012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.249012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.249012 (E_RNA) where: Base-Base interactions energy: -118.314 where: short stacking energy: -68.413 Base-Backbone interact. energy: 2.531 local terms energy: -98.465786 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -150.183251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.183251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.183251 (E_RNA) where: Base-Base interactions energy: -75.930 where: short stacking energy: -42.722 Base-Backbone interact. energy: -0.119 local terms energy: -74.133730 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -6.593 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: 4 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -123.752778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.752778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.752778 (E_RNA) where: Base-Base interactions energy: -65.645 where: short stacking energy: -26.678 Base-Backbone interact. energy: -2.121 local terms energy: -55.986526 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -7.402 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: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -109.176160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.176160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.176160 (E_RNA) where: Base-Base interactions energy: -36.092 where: short stacking energy: -32.763 Base-Backbone interact. energy: 0.883 local terms energy: -73.966342 where: bonds (distance) C4'-P energy: -8.092 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -81.611208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.611208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.611208 (E_RNA) where: Base-Base interactions energy: -30.724 where: short stacking energy: -20.775 Base-Backbone interact. energy: -0.460 local terms energy: -50.427894 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: 8.730 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: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -276.029609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.029609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.029609 (E_RNA) where: Base-Base interactions energy: -176.859 where: short stacking energy: -80.445 Base-Backbone interact. energy: -0.246 local terms energy: -98.925011 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -269.479751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.479751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.479751 (E_RNA) where: Base-Base interactions energy: -183.467 where: short stacking energy: -70.148 Base-Backbone interact. energy: -0.715 local terms energy: -85.298157 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -237.956267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.956267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.956267 (E_RNA) where: Base-Base interactions energy: -149.765 where: short stacking energy: -76.849 Base-Backbone interact. energy: -0.668 local terms energy: -87.523426 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -171.892124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.892124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.892124 (E_RNA) where: Base-Base interactions energy: -87.600 where: short stacking energy: -50.375 Base-Backbone interact. energy: -0.569 local terms energy: -83.723323 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -11.653 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: 6 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -195.109077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.109077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.109077 (E_RNA) where: Base-Base interactions energy: -113.694 where: short stacking energy: -62.979 Base-Backbone interact. energy: 0.027 local terms energy: -81.442120 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -14.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -124.495425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.495425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.495425 (E_RNA) where: Base-Base interactions energy: -57.780 where: short stacking energy: -28.206 Base-Backbone interact. energy: -0.832 local terms energy: -65.883630 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: 6.883 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: 5 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -104.109412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.109412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.109412 (E_RNA) where: Base-Base interactions energy: -41.660 where: short stacking energy: -32.982 Base-Backbone interact. energy: -0.078 local terms energy: -62.371525 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: 2.568 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: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -87.900986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.900986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.900986 (E_RNA) where: Base-Base interactions energy: -34.765 where: short stacking energy: -22.428 Base-Backbone interact. energy: 0.037 local terms energy: -53.173494 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: 6.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -272.629950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.629950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.629950 (E_RNA) where: Base-Base interactions energy: -181.869 where: short stacking energy: -74.013 Base-Backbone interact. energy: 2.134 local terms energy: -92.895242 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -17.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -265.683167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.683167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.683167 (E_RNA) where: Base-Base interactions energy: -172.078 where: short stacking energy: -65.588 Base-Backbone interact. energy: -0.068 local terms energy: -93.537640 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -15.642 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: 3 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -245.683995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.683995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.683995 (E_RNA) where: Base-Base interactions energy: -151.341 where: short stacking energy: -73.244 Base-Backbone interact. energy: -0.263 local terms energy: -94.080313 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -170.370402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.370402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.370402 (E_RNA) where: Base-Base interactions energy: -90.013 where: short stacking energy: -56.256 Base-Backbone interact. energy: -0.150 local terms energy: -80.206736 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -147.391290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.391290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.391290 (E_RNA) where: Base-Base interactions energy: -74.565 where: short stacking energy: -49.138 Base-Backbone interact. energy: -0.140 local terms energy: -72.686406 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -127.694137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.694137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.694137 (E_RNA) where: Base-Base interactions energy: -58.477 where: short stacking energy: -26.856 Base-Backbone interact. energy: -0.693 local terms energy: -68.524375 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: 4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -92.088971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.088971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.088971 (E_RNA) where: Base-Base interactions energy: -29.080 where: short stacking energy: -27.625 Base-Backbone interact. energy: 1.569 local terms energy: -64.578641 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: 3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -81.443744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.443744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.443744 (E_RNA) where: Base-Base interactions energy: -24.218 where: short stacking energy: -20.582 Base-Backbone interact. energy: -0.255 local terms energy: -56.970728 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -2.910 tors. eta vs tors. theta energy: 4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -293.519337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.519337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.519337 (E_RNA) where: Base-Base interactions energy: -195.353 where: short stacking energy: -80.060 Base-Backbone interact. energy: -0.022 local terms energy: -98.144362 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -12.134 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: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -261.506744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.506744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.506744 (E_RNA) where: Base-Base interactions energy: -178.426 where: short stacking energy: -75.454 Base-Backbone interact. energy: -0.196 local terms energy: -82.885255 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -236.732792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.732792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.732792 (E_RNA) where: Base-Base interactions energy: -140.312 where: short stacking energy: -75.094 Base-Backbone interact. energy: -0.193 local terms energy: -96.227862 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -13.424 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: 7 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -146.356808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.356808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.356808 (E_RNA) where: Base-Base interactions energy: -70.122 where: short stacking energy: -31.109 Base-Backbone interact. energy: -0.014 local terms energy: -76.221536 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -171.106016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.106016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.106016 (E_RNA) where: Base-Base interactions energy: -91.215 where: short stacking energy: -42.142 Base-Backbone interact. energy: 0.244 local terms energy: -80.134738 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -165.109439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.109439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.109439 (E_RNA) where: Base-Base interactions energy: -93.515 where: short stacking energy: -52.771 Base-Backbone interact. energy: -0.171 local terms energy: -71.423970 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -90.018929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.018929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.018929 (E_RNA) where: Base-Base interactions energy: -21.679 where: short stacking energy: -21.386 Base-Backbone interact. energy: 0.468 local terms energy: -68.807735 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: 6.283 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: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -87.849485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.849485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.849485 (E_RNA) where: Base-Base interactions energy: -34.090 where: short stacking energy: -17.822 Base-Backbone interact. energy: -0.476 local terms energy: -53.283748 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: 5.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -291.297133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.297133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.297133 (E_RNA) where: Base-Base interactions energy: -193.112 where: short stacking energy: -82.196 Base-Backbone interact. energy: -0.151 local terms energy: -98.033667 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -256.804438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.804438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.804438 (E_RNA) where: Base-Base interactions energy: -170.836 where: short stacking energy: -62.795 Base-Backbone interact. energy: -0.643 local terms energy: -85.325858 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -234.399033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.399033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.399033 (E_RNA) where: Base-Base interactions energy: -145.888 where: short stacking energy: -84.297 Base-Backbone interact. energy: -0.110 local terms energy: -88.401035 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -21.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -153.151568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.151568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.151568 (E_RNA) where: Base-Base interactions energy: -82.359 where: short stacking energy: -48.519 Base-Backbone interact. energy: 1.070 local terms energy: -71.863028 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -168.564676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.564676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.564676 (E_RNA) where: Base-Base interactions energy: -91.533 where: short stacking energy: -52.590 Base-Backbone interact. energy: 1.914 local terms energy: -78.945999 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -11.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -152.197218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.197218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.197218 (E_RNA) where: Base-Base interactions energy: -77.257 where: short stacking energy: -46.106 Base-Backbone interact. energy: -0.136 local terms energy: -74.804172 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -11.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -92.974381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.974381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.974381 (E_RNA) where: Base-Base interactions energy: -35.615 where: short stacking energy: -20.647 Base-Backbone interact. energy: -0.315 local terms energy: -57.044726 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: 8.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -74.784750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.784750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.784750 (E_RNA) where: Base-Base interactions energy: -22.169 where: short stacking energy: -19.359 Base-Backbone interact. energy: -0.243 local terms energy: -52.372533 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: 7.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -274.296805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.296805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.296805 (E_RNA) where: Base-Base interactions energy: -173.087 where: short stacking energy: -66.626 Base-Backbone interact. energy: 0.543 local terms energy: -101.752791 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -17.788 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: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -263.420389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.420389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.420389 (E_RNA) where: Base-Base interactions energy: -179.313 where: short stacking energy: -73.955 Base-Backbone interact. energy: 0.932 local terms energy: -85.038893 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -13.588 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: 3 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -222.530980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.530980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.530980 (E_RNA) where: Base-Base interactions energy: -139.883 where: short stacking energy: -63.634 Base-Backbone interact. energy: -0.010 local terms energy: -82.638052 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -10.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -158.175807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.175807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.175807 (E_RNA) where: Base-Base interactions energy: -90.929 where: short stacking energy: -45.296 Base-Backbone interact. energy: -0.854 local terms energy: -66.392893 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -8.057 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: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -155.293947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.293947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.293947 (E_RNA) where: Base-Base interactions energy: -78.866 where: short stacking energy: -43.243 Base-Backbone interact. energy: -0.128 local terms energy: -76.299692 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -164.100922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.100922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.100922 (E_RNA) where: Base-Base interactions energy: -76.589 where: short stacking energy: -41.498 Base-Backbone interact. energy: -0.267 local terms energy: -87.244114 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -104.210284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.210284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.210284 (E_RNA) where: Base-Base interactions energy: -32.254 where: short stacking energy: -26.165 Base-Backbone interact. energy: -0.379 local terms energy: -71.577174 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -10.490 flat angles P-C4'-P energy: -13.571 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: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -68.473907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.473907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.473907 (E_RNA) where: Base-Base interactions energy: -15.958 where: short stacking energy: -15.337 Base-Backbone interact. energy: -1.402 local terms energy: -51.113902 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -0.331 tors. eta vs tors. theta energy: 5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -267.895339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.895339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.895339 (E_RNA) where: Base-Base interactions energy: -173.509 where: short stacking energy: -75.516 Base-Backbone interact. energy: -0.042 local terms energy: -94.344105 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -248.007843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.007843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.007843 (E_RNA) where: Base-Base interactions energy: -173.058 where: short stacking energy: -64.008 Base-Backbone interact. energy: -0.964 local terms energy: -73.986006 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -7.999 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: 3 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -246.035382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.035382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.035382 (E_RNA) where: Base-Base interactions energy: -154.137 where: short stacking energy: -84.074 Base-Backbone interact. energy: 3.024 local terms energy: -94.922150 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -155.577301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.577301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.577301 (E_RNA) where: Base-Base interactions energy: -81.977 where: short stacking energy: -35.934 Base-Backbone interact. energy: -0.940 local terms energy: -72.660577 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: 1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -163.764677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.764677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.764677 (E_RNA) where: Base-Base interactions energy: -80.802 where: short stacking energy: -43.850 Base-Backbone interact. energy: -0.875 local terms energy: -82.088051 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -148.932876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.932876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.932876 (E_RNA) where: Base-Base interactions energy: -77.052 where: short stacking energy: -48.178 Base-Backbone interact. energy: -0.386 local terms energy: -71.494846 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -94.836662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.836662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.836662 (E_RNA) where: Base-Base interactions energy: -34.497 where: short stacking energy: -26.334 Base-Backbone interact. energy: -1.160 local terms energy: -59.179118 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -10.852 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: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -79.916937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.916937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.916937 (E_RNA) where: Base-Base interactions energy: -20.572 where: short stacking energy: -19.303 Base-Backbone interact. energy: -1.036 local terms energy: -58.308315 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -13.118 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: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -275.188063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.188063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.188063 (E_RNA) where: Base-Base interactions energy: -177.702 where: short stacking energy: -69.749 Base-Backbone interact. energy: -0.503 local terms energy: -96.983808 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -253.703052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.703052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.703052 (E_RNA) where: Base-Base interactions energy: -170.483 where: short stacking energy: -65.005 Base-Backbone interact. energy: -0.479 local terms energy: -82.740413 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -15.089 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: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -214.692910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.692910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.692910 (E_RNA) where: Base-Base interactions energy: -134.644 where: short stacking energy: -68.871 Base-Backbone interact. energy: 0.099 local terms energy: -80.147901 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -176.273929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.273929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.273929 (E_RNA) where: Base-Base interactions energy: -94.757 where: short stacking energy: -49.925 Base-Backbone interact. energy: 0.827 local terms energy: -82.344215 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -11.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -169.228883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.228883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.228883 (E_RNA) where: Base-Base interactions energy: -98.295 where: short stacking energy: -42.316 Base-Backbone interact. energy: -0.412 local terms energy: -70.522016 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -100.388933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.388933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.388933 (E_RNA) where: Base-Base interactions energy: -39.379 where: short stacking energy: -33.681 Base-Backbone interact. energy: -0.352 local terms energy: -60.657980 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: 1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -148.220007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.220007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.220007 (E_RNA) where: Base-Base interactions energy: -75.256 where: short stacking energy: -42.935 Base-Backbone interact. energy: -0.465 local terms energy: -72.499254 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -7.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -97.845171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.845171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.845171 (E_RNA) where: Base-Base interactions energy: -31.037 where: short stacking energy: -27.173 Base-Backbone interact. energy: 2.191 local terms energy: -68.999519 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -6.748 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: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -280.693358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.693358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.693358 (E_RNA) where: Base-Base interactions energy: -181.752 where: short stacking energy: -80.853 Base-Backbone interact. energy: -1.196 local terms energy: -97.745859 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -253.193022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.193022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.193022 (E_RNA) where: Base-Base interactions energy: -172.611 where: short stacking energy: -68.476 Base-Backbone interact. energy: -0.271 local terms energy: -80.310231 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -225.436008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.436008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.436008 (E_RNA) where: Base-Base interactions energy: -136.955 where: short stacking energy: -68.667 Base-Backbone interact. energy: -0.046 local terms energy: -88.434751 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -219.899623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.899623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.899623 (E_RNA) where: Base-Base interactions energy: -121.362 where: short stacking energy: -75.946 Base-Backbone interact. energy: -0.045 local terms energy: -98.493113 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -20.856 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: 4 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -164.186896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.186896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.186896 (E_RNA) where: Base-Base interactions energy: -88.236 where: short stacking energy: -46.866 Base-Backbone interact. energy: 1.685 local terms energy: -77.636338 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -11.304 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: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -89.700632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.700632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.700632 (E_RNA) where: Base-Base interactions energy: -31.182 where: short stacking energy: -22.063 Base-Backbone interact. energy: -0.288 local terms energy: -58.230850 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: 5.224 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: 1 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -92.976879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.976879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.976879 (E_RNA) where: Base-Base interactions energy: -29.885 where: short stacking energy: -29.885 Base-Backbone interact. energy: -0.426 local terms energy: -62.665453 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: 2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -122.978607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.978607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.978607 (E_RNA) where: Base-Base interactions energy: -59.684 where: short stacking energy: -24.478 Base-Backbone interact. energy: -0.391 local terms energy: -62.904484 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: 1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -290.555637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.555637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.555637 (E_RNA) where: Base-Base interactions energy: -187.966 where: short stacking energy: -79.389 Base-Backbone interact. energy: -0.861 local terms energy: -101.728493 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -244.065500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.065500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.065500 (E_RNA) where: Base-Base interactions energy: -164.905 where: short stacking energy: -66.730 Base-Backbone interact. energy: 1.067 local terms energy: -80.227581 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -243.593569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.593569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.593569 (E_RNA) where: Base-Base interactions energy: -157.606 where: short stacking energy: -78.816 Base-Backbone interact. energy: 0.014 local terms energy: -86.000947 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -18.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -196.810510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.810510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.810510 (E_RNA) where: Base-Base interactions energy: -114.113 where: short stacking energy: -68.186 Base-Backbone interact. energy: -0.144 local terms energy: -82.553888 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -182.340634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.340634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.340634 (E_RNA) where: Base-Base interactions energy: -107.570 where: short stacking energy: -59.096 Base-Backbone interact. energy: -0.187 local terms energy: -74.584327 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -12.234 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: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -91.940412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.940412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.940412 (E_RNA) where: Base-Base interactions energy: -27.845 where: short stacking energy: -27.255 Base-Backbone interact. energy: -0.491 local terms energy: -63.604083 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: 4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -101.631750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.631750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.631750 (E_RNA) where: Base-Base interactions energy: -37.343 where: short stacking energy: -29.084 Base-Backbone interact. energy: 1.210 local terms energy: -65.499449 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -133.578654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.578654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.578654 (E_RNA) where: Base-Base interactions energy: -68.244 where: short stacking energy: -38.630 Base-Backbone interact. energy: 1.799 local terms energy: -67.133674 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -6.330 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: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -290.756964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.756964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.756964 (E_RNA) where: Base-Base interactions energy: -194.373 where: short stacking energy: -84.651 Base-Backbone interact. energy: -0.080 local terms energy: -96.304333 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -24.784 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: 2 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -250.982917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.982917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.982917 (E_RNA) where: Base-Base interactions energy: -157.406 where: short stacking energy: -67.965 Base-Backbone interact. energy: -0.687 local terms energy: -92.889575 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -16.305 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: 3 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -222.471036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.471036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.471036 (E_RNA) where: Base-Base interactions energy: -142.525 where: short stacking energy: -70.127 Base-Backbone interact. energy: -0.282 local terms energy: -79.664164 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -179.597271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.597271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.597271 (E_RNA) where: Base-Base interactions energy: -104.617 where: short stacking energy: -55.554 Base-Backbone interact. energy: 1.381 local terms energy: -76.361128 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -10.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -153.714358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.714358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.714358 (E_RNA) where: Base-Base interactions energy: -92.013 where: short stacking energy: -44.916 Base-Backbone interact. energy: -0.381 local terms energy: -61.320436 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -4.078 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: 1 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -113.210485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.210485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.210485 (E_RNA) where: Base-Base interactions energy: -45.107 where: short stacking energy: -30.303 Base-Backbone interact. energy: 1.501 local terms energy: -69.604194 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -131.607736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.607736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.607736 (E_RNA) where: Base-Base interactions energy: -52.694 where: short stacking energy: -20.565 Base-Backbone interact. energy: -0.537 local terms energy: -78.377277 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -81.356854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.356854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.356854 (E_RNA) where: Base-Base interactions energy: -27.227 where: short stacking energy: -18.331 Base-Backbone interact. energy: 1.437 local terms energy: -55.566798 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: 5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -288.796749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.796749 (E_RNA) where: Base-Base interactions energy: -196.179 where: short stacking energy: -86.556 Base-Backbone interact. energy: -0.663 local terms energy: -91.954942 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -251.862033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.862033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.862033 (E_RNA) where: Base-Base interactions energy: -166.385 where: short stacking energy: -69.108 Base-Backbone interact. energy: 0.096 local terms energy: -85.573109 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -11.671 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: 3 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -220.902740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.902740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.902740 (E_RNA) where: Base-Base interactions energy: -136.906 where: short stacking energy: -70.115 Base-Backbone interact. energy: 0.009 local terms energy: -84.005701 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -185.136419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.136419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.136419 (E_RNA) where: Base-Base interactions energy: -104.358 where: short stacking energy: -51.991 Base-Backbone interact. energy: -0.376 local terms energy: -80.402656 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -141.448505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.448505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.448505 (E_RNA) where: Base-Base interactions energy: -66.516 where: short stacking energy: -34.711 Base-Backbone interact. energy: -0.927 local terms energy: -74.006008 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -2.047 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: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -153.646035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.646035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.646035 (E_RNA) where: Base-Base interactions energy: -82.128 where: short stacking energy: -48.177 Base-Backbone interact. energy: -0.304 local terms energy: -71.214729 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -5.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -106.410090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.410090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.410090 (E_RNA) where: Base-Base interactions energy: -50.693 where: short stacking energy: -40.153 Base-Backbone interact. energy: -0.253 local terms energy: -55.463429 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -3.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -100.717174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.717174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.717174 (E_RNA) where: Base-Base interactions energy: -47.362 where: short stacking energy: -26.411 Base-Backbone interact. energy: -0.362 local terms energy: -52.993636 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: 4.902 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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -282.222155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.222155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.222155 (E_RNA) where: Base-Base interactions energy: -191.240 where: short stacking energy: -84.679 Base-Backbone interact. energy: -0.218 local terms energy: -90.764211 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -14.189 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: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -262.408453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.408453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.408453 (E_RNA) where: Base-Base interactions energy: -170.331 where: short stacking energy: -73.676 Base-Backbone interact. energy: -0.643 local terms energy: -91.434183 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -229.119123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.119123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.119123 (E_RNA) where: Base-Base interactions energy: -146.555 where: short stacking energy: -68.569 Base-Backbone interact. energy: -0.276 local terms energy: -82.288073 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -13.713 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: 6 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -182.166468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.166468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.166468 (E_RNA) where: Base-Base interactions energy: -94.043 where: short stacking energy: -45.235 Base-Backbone interact. energy: -0.344 local terms energy: -87.779191 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -10.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -162.655792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.655792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.655792 (E_RNA) where: Base-Base interactions energy: -84.212 where: short stacking energy: -39.071 Base-Backbone interact. energy: -0.553 local terms energy: -77.891080 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -15.435 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: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -158.685730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.685730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.685730 (E_RNA) where: Base-Base interactions energy: -86.888 where: short stacking energy: -38.500 Base-Backbone interact. energy: -0.851 local terms energy: -70.947521 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -2.567 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: 1 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -93.334491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.334491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.334491 (E_RNA) where: Base-Base interactions energy: -36.650 where: short stacking energy: -34.799 Base-Backbone interact. energy: 0.764 local terms energy: -57.448317 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: 3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -74.984770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.984770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.984770 (E_RNA) where: Base-Base interactions energy: -21.462 where: short stacking energy: -11.602 Base-Backbone interact. energy: -0.285 local terms energy: -53.237906 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: 8.747 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: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -285.248036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.248036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.248036 (E_RNA) where: Base-Base interactions energy: -193.921 where: short stacking energy: -81.331 Base-Backbone interact. energy: -0.193 local terms energy: -91.133879 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -253.325380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.325380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.325380 (E_RNA) where: Base-Base interactions energy: -172.924 where: short stacking energy: -72.403 Base-Backbone interact. energy: -0.657 local terms energy: -79.744446 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -227.191695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.191695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.191695 (E_RNA) where: Base-Base interactions energy: -139.439 where: short stacking energy: -62.079 Base-Backbone interact. energy: -0.116 local terms energy: -87.636885 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -11.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -202.096766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.096766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.096766 (E_RNA) where: Base-Base interactions energy: -119.258 where: short stacking energy: -55.017 Base-Backbone interact. energy: 1.276 local terms energy: -84.114693 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -151.050764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.050764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.050764 (E_RNA) where: Base-Base interactions energy: -84.539 where: short stacking energy: -38.760 Base-Backbone interact. energy: -0.333 local terms energy: -66.179182 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -163.648996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.648996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.648996 (E_RNA) where: Base-Base interactions energy: -100.748 where: short stacking energy: -51.295 Base-Backbone interact. energy: -0.334 local terms energy: -62.566901 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -95.198500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.198500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.198500 (E_RNA) where: Base-Base interactions energy: -32.572 where: short stacking energy: -31.436 Base-Backbone interact. energy: -0.395 local terms energy: -62.231483 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -3.240 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: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -82.782230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.782230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.782230 (E_RNA) where: Base-Base interactions energy: -23.833 where: short stacking energy: -16.180 Base-Backbone interact. energy: -0.486 local terms energy: -58.462531 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: 4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -287.151914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.151914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.151914 (E_RNA) where: Base-Base interactions energy: -187.039 where: short stacking energy: -80.474 Base-Backbone interact. energy: -0.563 local terms energy: -99.550064 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -12.705 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: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -254.664958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.664958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.664958 (E_RNA) where: Base-Base interactions energy: -167.929 where: short stacking energy: -72.034 Base-Backbone interact. energy: -0.179 local terms energy: -86.556308 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -14.943 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: 3 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -240.994907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.994907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.994907 (E_RNA) where: Base-Base interactions energy: -159.805 where: short stacking energy: -64.363 Base-Backbone interact. energy: -0.225 local terms energy: -80.964208 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -16.566 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: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -197.355253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.355253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.355253 (E_RNA) where: Base-Base interactions energy: -114.268 where: short stacking energy: -59.347 Base-Backbone interact. energy: -0.070 local terms energy: -83.017315 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -214.621338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.621338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.621338 (E_RNA) where: Base-Base interactions energy: -139.350 where: short stacking energy: -64.938 Base-Backbone interact. energy: -0.272 local terms energy: -74.999695 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -11.019 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: 4 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -134.584930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.584930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.584930 (E_RNA) where: Base-Base interactions energy: -63.986 where: short stacking energy: -35.792 Base-Backbone interact. energy: -0.416 local terms energy: -70.182657 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: 1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -86.341284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.341284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.341284 (E_RNA) where: Base-Base interactions energy: -22.593 where: short stacking energy: -20.281 Base-Backbone interact. energy: -0.294 local terms energy: -63.454920 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: 3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -69.869123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.869123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.869123 (E_RNA) where: Base-Base interactions energy: -25.409 where: short stacking energy: -19.817 Base-Backbone interact. energy: 2.513 local terms energy: -46.973310 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -7.688 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: 0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -289.501732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.501732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.501732 (E_RNA) where: Base-Base interactions energy: -188.302 where: short stacking energy: -82.731 Base-Backbone interact. energy: -0.173 local terms energy: -101.027263 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -234.080407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.080407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.080407 (E_RNA) where: Base-Base interactions energy: -149.017 where: short stacking energy: -68.279 Base-Backbone interact. energy: -0.469 local terms energy: -84.594093 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -12.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -247.865360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.865360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.865360 (E_RNA) where: Base-Base interactions energy: -158.359 where: short stacking energy: -73.744 Base-Backbone interact. energy: 0.092 local terms energy: -89.598177 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -12.267 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -221.353960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.353960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.353960 (E_RNA) where: Base-Base interactions energy: -148.080 where: short stacking energy: -65.818 Base-Backbone interact. energy: -1.080 local terms energy: -72.194490 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -14.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -200.236590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.236590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.236590 (E_RNA) where: Base-Base interactions energy: -122.132 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.176 local terms energy: -77.927904 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -11.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -126.795829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.795829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.795829 (E_RNA) where: Base-Base interactions energy: -58.261 where: short stacking energy: -32.452 Base-Backbone interact. energy: -0.312 local terms energy: -68.223076 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -11.694 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: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -75.841921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.841921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.841921 (E_RNA) where: Base-Base interactions energy: -29.522 where: short stacking energy: -27.165 Base-Backbone interact. energy: -0.641 local terms energy: -45.679080 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: 6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -87.049384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.049384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.049384 (E_RNA) where: Base-Base interactions energy: -22.805 where: short stacking energy: -17.160 Base-Backbone interact. energy: -0.398 local terms energy: -63.845929 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: 7.489 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: 102 Temperature: 0.900000 Total energy: -289.577559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.577559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.577559 (E_RNA) where: Base-Base interactions energy: -194.681 where: short stacking energy: -77.945 Base-Backbone interact. energy: -0.193 local terms energy: -94.703120 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -236.768262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.768262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.768262 (E_RNA) where: Base-Base interactions energy: -140.117 where: short stacking energy: -74.364 Base-Backbone interact. energy: -0.104 local terms energy: -96.548024 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -17.225 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: 2 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -239.992924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.992924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.992924 (E_RNA) where: Base-Base interactions energy: -155.966 where: short stacking energy: -59.331 Base-Backbone interact. energy: -0.091 local terms energy: -83.936386 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -10.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -230.883703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.883703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.883703 (E_RNA) where: Base-Base interactions energy: -150.568 where: short stacking energy: -70.325 Base-Backbone interact. energy: -0.161 local terms energy: -80.154958 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -4.309 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -192.257257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.257257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.257257 (E_RNA) where: Base-Base interactions energy: -115.427 where: short stacking energy: -57.733 Base-Backbone interact. energy: -0.065 local terms energy: -76.765927 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -123.001745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.001745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.001745 (E_RNA) where: Base-Base interactions energy: -65.057 where: short stacking energy: -39.958 Base-Backbone interact. energy: -0.990 local terms energy: -56.954141 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -84.907984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.907984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.907984 (E_RNA) where: Base-Base interactions energy: -29.521 where: short stacking energy: -14.876 Base-Backbone interact. energy: 1.786 local terms energy: -57.172695 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: 5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -77.848759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.848759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.848759 (E_RNA) where: Base-Base interactions energy: -24.394 where: short stacking energy: -23.558 Base-Backbone interact. energy: -0.450 local terms energy: -53.004981 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: 9.830 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: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -288.275374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.275374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.275374 (E_RNA) where: Base-Base interactions energy: -197.362 where: short stacking energy: -80.986 Base-Backbone interact. energy: -0.072 local terms energy: -90.841901 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -254.123654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.123654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.123654 (E_RNA) where: Base-Base interactions energy: -162.513 where: short stacking energy: -85.531 Base-Backbone interact. energy: -1.156 local terms energy: -90.454463 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -256.364953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.364953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.364953 (E_RNA) where: Base-Base interactions energy: -166.681 where: short stacking energy: -68.243 Base-Backbone interact. energy: -0.623 local terms energy: -89.061369 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -12.468 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: 6 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -193.828620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.828620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.828620 (E_RNA) where: Base-Base interactions energy: -107.045 where: short stacking energy: -49.271 Base-Backbone interact. energy: -0.079 local terms energy: -86.704743 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -223.122382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.122382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.122382 (E_RNA) where: Base-Base interactions energy: -149.053 where: short stacking energy: -66.070 Base-Backbone interact. energy: -0.258 local terms energy: -73.810583 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -7.077 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: 5 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -102.373779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.373779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.373779 (E_RNA) where: Base-Base interactions energy: -37.862 where: short stacking energy: -30.719 Base-Backbone interact. energy: -0.250 local terms energy: -64.261519 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -98.757420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.757420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.757420 (E_RNA) where: Base-Base interactions energy: -28.873 where: short stacking energy: -26.719 Base-Backbone interact. energy: -0.322 local terms energy: -69.562505 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -10.984 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: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -85.602318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.602318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.602318 (E_RNA) where: Base-Base interactions energy: -23.138 where: short stacking energy: -16.812 Base-Backbone interact. energy: -0.259 local terms energy: -62.205644 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -10.540 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -296.098651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.098651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.098651 (E_RNA) where: Base-Base interactions energy: -197.077 where: short stacking energy: -81.240 Base-Backbone interact. energy: -0.110 local terms energy: -98.911291 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -253.800216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.800216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.800216 (E_RNA) where: Base-Base interactions energy: -166.451 where: short stacking energy: -83.256 Base-Backbone interact. energy: -0.413 local terms energy: -86.935960 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -243.163578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.163578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.163578 (E_RNA) where: Base-Base interactions energy: -162.893 where: short stacking energy: -64.613 Base-Backbone interact. energy: -0.083 local terms energy: -80.187540 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -9.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -208.029853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.029853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.029853 (E_RNA) where: Base-Base interactions energy: -124.821 where: short stacking energy: -54.697 Base-Backbone interact. energy: -0.201 local terms energy: -83.008302 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -7.196 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: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -217.741737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.741737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.741737 (E_RNA) where: Base-Base interactions energy: -146.173 where: short stacking energy: -62.522 Base-Backbone interact. energy: -1.278 local terms energy: -70.290706 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -7.817 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: 5 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -116.321419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.321419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.321419 (E_RNA) where: Base-Base interactions energy: -54.307 where: short stacking energy: -36.781 Base-Backbone interact. energy: -1.150 local terms energy: -60.864296 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -2.791 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: 1 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -103.737911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.737911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.737911 (E_RNA) where: Base-Base interactions energy: -36.056 where: short stacking energy: -35.281 Base-Backbone interact. energy: 0.811 local terms energy: -68.492443 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -7.308 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: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -83.720241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.720241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.720241 (E_RNA) where: Base-Base interactions energy: -26.674 where: short stacking energy: -25.694 Base-Backbone interact. energy: -0.533 local terms energy: -56.512975 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -293.292667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.292667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.292667 (E_RNA) where: Base-Base interactions energy: -188.025 where: short stacking energy: -81.677 Base-Backbone interact. energy: -0.628 local terms energy: -104.639456 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -24.611 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: 2 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -239.950988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.950988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.950988 (E_RNA) where: Base-Base interactions energy: -160.707 where: short stacking energy: -60.081 Base-Backbone interact. energy: -0.435 local terms energy: -78.809614 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -255.304570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.304570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.304570 (E_RNA) where: Base-Base interactions energy: -165.129 where: short stacking energy: -81.998 Base-Backbone interact. energy: -0.338 local terms energy: -89.837544 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -215.821081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.821081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.821081 (E_RNA) where: Base-Base interactions energy: -136.462 where: short stacking energy: -60.670 Base-Backbone interact. energy: -0.230 local terms energy: -79.128795 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -8.529 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: 6 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -205.664415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.664415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.664415 (E_RNA) where: Base-Base interactions energy: -129.338 where: short stacking energy: -61.427 Base-Backbone interact. energy: -0.171 local terms energy: -76.154830 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -13.363 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: 1 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -99.901536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.901536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.901536 (E_RNA) where: Base-Base interactions energy: -36.104 where: short stacking energy: -36.104 Base-Backbone interact. energy: -0.272 local terms energy: -63.524965 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -11.756 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: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -106.443934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.443934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.443934 (E_RNA) where: Base-Base interactions energy: -39.557 where: short stacking energy: -20.128 Base-Backbone interact. energy: -0.863 local terms energy: -66.023728 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -1.234 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: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -81.917459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.917459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.917459 (E_RNA) where: Base-Base interactions energy: -16.659 where: short stacking energy: -17.959 Base-Backbone interact. energy: -0.170 local terms energy: -65.088223 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -289.814634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.814634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.814634 (E_RNA) where: Base-Base interactions energy: -202.212 where: short stacking energy: -86.199 Base-Backbone interact. energy: 0.146 local terms energy: -87.748851 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -253.232906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.232906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.232906 (E_RNA) where: Base-Base interactions energy: -167.316 where: short stacking energy: -63.663 Base-Backbone interact. energy: 1.385 local terms energy: -87.301496 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -18.960 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: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -238.007081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.007081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.007081 (E_RNA) where: Base-Base interactions energy: -148.312 where: short stacking energy: -77.971 Base-Backbone interact. energy: 2.117 local terms energy: -91.812199 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -17.040 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: 7 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -233.598217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.598217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.598217 (E_RNA) where: Base-Base interactions energy: -151.267 where: short stacking energy: -65.296 Base-Backbone interact. energy: -0.651 local terms energy: -81.679916 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -15.507 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: 6 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -196.396173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.396173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.396173 (E_RNA) where: Base-Base interactions energy: -121.114 where: short stacking energy: -54.866 Base-Backbone interact. energy: 0.362 local terms energy: -75.644111 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -10.034 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: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -101.849640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.849640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.849640 (E_RNA) where: Base-Base interactions energy: -33.011 where: short stacking energy: -30.322 Base-Backbone interact. energy: -0.214 local terms energy: -68.625358 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: 0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -95.930694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.930694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.930694 (E_RNA) where: Base-Base interactions energy: -35.397 where: short stacking energy: -34.369 Base-Backbone interact. energy: -0.170 local terms energy: -60.364204 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: 1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -83.743946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.743946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.743946 (E_RNA) where: Base-Base interactions energy: -32.430 where: short stacking energy: -24.576 Base-Backbone interact. energy: 0.478 local terms energy: -51.792165 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: 6.454 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: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -294.952838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.952838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.952838 (E_RNA) where: Base-Base interactions energy: -197.954 where: short stacking energy: -90.450 Base-Backbone interact. energy: -0.392 local terms energy: -96.607377 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -263.706023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.706023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.706023 (E_RNA) where: Base-Base interactions energy: -182.468 where: short stacking energy: -78.734 Base-Backbone interact. energy: -0.752 local terms energy: -80.485219 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -14.285 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: 3 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -233.936020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.936020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.936020 (E_RNA) where: Base-Base interactions energy: -146.477 where: short stacking energy: -60.908 Base-Backbone interact. energy: -0.635 local terms energy: -86.824269 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -15.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -206.814340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.814340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.814340 (E_RNA) where: Base-Base interactions energy: -125.303 where: short stacking energy: -53.175 Base-Backbone interact. energy: -0.685 local terms energy: -80.826848 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -4.619 tors. eta vs tors. theta energy: -11.458 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: 6 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -192.546567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.546567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.546567 (E_RNA) where: Base-Base interactions energy: -111.289 where: short stacking energy: -51.760 Base-Backbone interact. energy: 0.523 local terms energy: -81.780390 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -8.488 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: 4 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -102.267369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.267369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.267369 (E_RNA) where: Base-Base interactions energy: -40.639 where: short stacking energy: -40.472 Base-Backbone interact. energy: 1.108 local terms energy: -62.736465 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -3.887 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: 107 Temperature: 1.285714 Total energy: -84.721723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.721723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.721723 (E_RNA) where: Base-Base interactions energy: -22.422 where: short stacking energy: -22.422 Base-Backbone interact. energy: 0.670 local terms energy: -62.969189 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: 3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -95.968695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.968695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.968695 (E_RNA) where: Base-Base interactions energy: -38.047 where: short stacking energy: -19.766 Base-Backbone interact. energy: 2.084 local terms energy: -60.005424 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -12.235 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: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -299.285195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.285195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.285195 (E_RNA) where: Base-Base interactions energy: -206.313 where: short stacking energy: -86.489 Base-Backbone interact. energy: 0.178 local terms energy: -93.150171 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -21.850 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: 108 Temperature: 0.964286 Total energy: -241.604473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.604473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.604473 (E_RNA) where: Base-Base interactions energy: -162.311 where: short stacking energy: -61.811 Base-Backbone interact. energy: -0.749 local terms energy: -78.544368 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -240.280136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.280136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.280136 (E_RNA) where: Base-Base interactions energy: -152.584 where: short stacking energy: -62.795 Base-Backbone interact. energy: -0.664 local terms energy: -87.031648 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -204.247667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.247667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.247667 (E_RNA) where: Base-Base interactions energy: -122.817 where: short stacking energy: -53.707 Base-Backbone interact. energy: -0.232 local terms energy: -81.197900 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -7.191 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: 6 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -203.890306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.890306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.890306 (E_RNA) where: Base-Base interactions energy: -130.328 where: short stacking energy: -64.103 Base-Backbone interact. energy: 0.498 local terms energy: -74.060170 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -9.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -102.605254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.605254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.605254 (E_RNA) where: Base-Base interactions energy: -42.114 where: short stacking energy: -33.210 Base-Backbone interact. energy: -0.187 local terms energy: -60.304335 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -94.320950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.320950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.320950 (E_RNA) where: Base-Base interactions energy: -30.215 where: short stacking energy: -27.579 Base-Backbone interact. energy: -0.357 local terms energy: -63.748673 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -11.682 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: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -107.639379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.639379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.639379 (E_RNA) where: Base-Base interactions energy: -46.052 where: short stacking energy: -38.330 Base-Backbone interact. energy: 0.610 local terms energy: -62.197427 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -10.813 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -13.602 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: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -285.380302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.380302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.380302 (E_RNA) where: Base-Base interactions energy: -190.193 where: short stacking energy: -79.571 Base-Backbone interact. energy: 0.849 local terms energy: -96.036895 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -253.320650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.320650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.320650 (E_RNA) where: Base-Base interactions energy: -160.148 where: short stacking energy: -74.229 Base-Backbone interact. energy: -0.257 local terms energy: -92.916157 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -18.160 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: 2 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -237.298450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.298450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.298450 (E_RNA) where: Base-Base interactions energy: -171.551 where: short stacking energy: -69.564 Base-Backbone interact. energy: 1.371 local terms energy: -67.117772 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -193.096342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.096342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.096342 (E_RNA) where: Base-Base interactions energy: -119.615 where: short stacking energy: -52.220 Base-Backbone interact. energy: -1.696 local terms energy: -71.785865 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -11.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -208.500737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.500737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.500737 (E_RNA) where: Base-Base interactions energy: -136.777 where: short stacking energy: -65.968 Base-Backbone interact. energy: 1.680 local terms energy: -73.403770 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -14.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -113.845126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.845126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.845126 (E_RNA) where: Base-Base interactions energy: -37.430 where: short stacking energy: -34.286 Base-Backbone interact. energy: -0.176 local terms energy: -76.239648 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -97.528122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.528122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.528122 (E_RNA) where: Base-Base interactions energy: -34.203 where: short stacking energy: -29.302 Base-Backbone interact. energy: 0.614 local terms energy: -63.938764 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -93.273280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.273280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.273280 (E_RNA) where: Base-Base interactions energy: -38.335 where: short stacking energy: -34.562 Base-Backbone interact. energy: 1.733 local terms energy: -56.671558 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -1.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -309.090805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.090805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.090805 (E_RNA) where: Base-Base interactions energy: -197.036 where: short stacking energy: -83.838 Base-Backbone interact. energy: -0.944 local terms energy: -111.110595 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -251.136602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.136602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.136602 (E_RNA) where: Base-Base interactions energy: -155.304 where: short stacking energy: -66.998 Base-Backbone interact. energy: -0.349 local terms energy: -95.483480 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -249.031515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.031515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.031515 (E_RNA) where: Base-Base interactions energy: -168.979 where: short stacking energy: -67.694 Base-Backbone interact. energy: -0.967 local terms energy: -79.084759 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -12.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -192.511030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.511030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.511030 (E_RNA) where: Base-Base interactions energy: -119.681 where: short stacking energy: -48.074 Base-Backbone interact. energy: -0.700 local terms energy: -72.130364 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -2.574 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: 7 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -211.977571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.977571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.977571 (E_RNA) where: Base-Base interactions energy: -125.768 where: short stacking energy: -52.308 Base-Backbone interact. energy: -0.568 local terms energy: -85.641725 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -88.883959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.883959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.883959 (E_RNA) where: Base-Base interactions energy: -16.056 where: short stacking energy: -15.765 Base-Backbone interact. energy: -0.333 local terms energy: -72.494738 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -2.887 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: 110 Temperature: 1.285714 Total energy: -117.148776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.148776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.148776 (E_RNA) where: Base-Base interactions energy: -54.202 where: short stacking energy: -38.508 Base-Backbone interact. energy: -0.987 local terms energy: -61.959828 where: bonds (distance) C4'-P energy: -6.847 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -2.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -85.577703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.577703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.577703 (E_RNA) where: Base-Base interactions energy: -20.482 where: short stacking energy: -20.482 Base-Backbone interact. energy: 0.917 local terms energy: -66.013230 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -298.535069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.535069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.535069 (E_RNA) where: Base-Base interactions energy: -192.646 where: short stacking energy: -82.065 Base-Backbone interact. energy: -0.753 local terms energy: -105.135985 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -17.375 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: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -247.253804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.253804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.253804 (E_RNA) where: Base-Base interactions energy: -158.707 where: short stacking energy: -79.463 Base-Backbone interact. energy: -0.334 local terms energy: -88.212710 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -260.914979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.914979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.914979 (E_RNA) where: Base-Base interactions energy: -171.170 where: short stacking energy: -71.822 Base-Backbone interact. energy: -0.057 local terms energy: -89.688111 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -12.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -226.054331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.054331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.054331 (E_RNA) where: Base-Base interactions energy: -133.956 where: short stacking energy: -61.707 Base-Backbone interact. energy: -1.036 local terms energy: -91.062737 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -209.336411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.336411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.336411 (E_RNA) where: Base-Base interactions energy: -133.057 where: short stacking energy: -45.253 Base-Backbone interact. energy: -0.428 local terms energy: -75.851282 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -15.384 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: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -99.561840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.561840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.561840 (E_RNA) where: Base-Base interactions energy: -45.221 where: short stacking energy: -21.427 Base-Backbone interact. energy: -0.276 local terms energy: -54.065174 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -10.031 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: 0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -97.788959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.788959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.788959 (E_RNA) where: Base-Base interactions energy: -37.034 where: short stacking energy: -30.087 Base-Backbone interact. energy: -0.090 local terms energy: -60.665115 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -102.979226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.979226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.979226 (E_RNA) where: Base-Base interactions energy: -25.354 where: short stacking energy: -25.354 Base-Backbone interact. energy: -0.138 local terms energy: -77.487435 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -16.797 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: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -285.896424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.896424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.896424 (E_RNA) where: Base-Base interactions energy: -187.202 where: short stacking energy: -83.434 Base-Backbone interact. energy: -0.816 local terms energy: -97.877640 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -258.071274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.071274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.071274 (E_RNA) where: Base-Base interactions energy: -172.312 where: short stacking energy: -88.836 Base-Backbone interact. energy: -0.131 local terms energy: -85.628200 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -251.934985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.934985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.934985 (E_RNA) where: Base-Base interactions energy: -169.233 where: short stacking energy: -70.758 Base-Backbone interact. energy: 1.129 local terms energy: -83.830911 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -210.497520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.497520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.497520 (E_RNA) where: Base-Base interactions energy: -132.505 where: short stacking energy: -53.863 Base-Backbone interact. energy: -1.948 local terms energy: -76.043865 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -211.423202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.423202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.423202 (E_RNA) where: Base-Base interactions energy: -132.279 where: short stacking energy: -53.739 Base-Backbone interact. energy: -0.452 local terms energy: -78.692185 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -9.127 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: 1 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -107.530500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.530500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.530500 (E_RNA) where: Base-Base interactions energy: -39.715 where: short stacking energy: -38.968 Base-Backbone interact. energy: 2.168 local terms energy: -69.983544 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -8.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -95.646297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.646297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.646297 (E_RNA) where: Base-Base interactions energy: -26.235 where: short stacking energy: -25.484 Base-Backbone interact. energy: 0.329 local terms energy: -69.740222 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: 0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -86.318524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.318524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.318524 (E_RNA) where: Base-Base interactions energy: -28.591 where: short stacking energy: -24.468 Base-Backbone interact. energy: -0.897 local terms energy: -56.830532 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: 5.403 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: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -277.080462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.080462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.080462 (E_RNA) where: Base-Base interactions energy: -182.931 where: short stacking energy: -84.818 Base-Backbone interact. energy: -0.177 local terms energy: -93.972436 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -254.556137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.556137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.556137 (E_RNA) where: Base-Base interactions energy: -164.781 where: short stacking energy: -74.274 Base-Backbone interact. energy: -0.501 local terms energy: -89.274627 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -246.257932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.257932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.257932 (E_RNA) where: Base-Base interactions energy: -152.718 where: short stacking energy: -79.939 Base-Backbone interact. energy: -0.188 local terms energy: -93.351211 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -18.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -216.799727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.799727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.799727 (E_RNA) where: Base-Base interactions energy: -146.682 where: short stacking energy: -59.171 Base-Backbone interact. energy: 2.595 local terms energy: -72.712723 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -210.194345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.194345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.194345 (E_RNA) where: Base-Base interactions energy: -120.267 where: short stacking energy: -55.033 Base-Backbone interact. energy: -0.113 local terms energy: -89.813679 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -97.501026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.501026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.501026 (E_RNA) where: Base-Base interactions energy: -44.077 where: short stacking energy: -19.993 Base-Backbone interact. energy: -0.169 local terms energy: -53.255103 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: 6.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -89.656019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.656019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.656019 (E_RNA) where: Base-Base interactions energy: -31.104 where: short stacking energy: -31.096 Base-Backbone interact. energy: -0.129 local terms energy: -58.423246 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -7.235 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: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -99.887257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.887257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.887257 (E_RNA) where: Base-Base interactions energy: -29.274 where: short stacking energy: -29.274 Base-Backbone interact. energy: -0.135 local terms energy: -70.477923 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -249.569079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.569079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.569079 (E_RNA) where: Base-Base interactions energy: -169.246 where: short stacking energy: -65.380 Base-Backbone interact. energy: -0.493 local terms energy: -79.830089 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -8.237 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: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -272.278963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.278963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.278963 (E_RNA) where: Base-Base interactions energy: -181.517 where: short stacking energy: -78.002 Base-Backbone interact. energy: -0.606 local terms energy: -90.155568 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -262.880164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.880164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.880164 (E_RNA) where: Base-Base interactions energy: -171.703 where: short stacking energy: -84.899 Base-Backbone interact. energy: 1.987 local terms energy: -93.164510 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -20.886 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: 7 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -201.296460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.296460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.296460 (E_RNA) where: Base-Base interactions energy: -125.335 where: short stacking energy: -57.993 Base-Backbone interact. energy: -0.182 local terms energy: -75.779540 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -12.694 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: 6 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -211.001980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.001980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.001980 (E_RNA) where: Base-Base interactions energy: -130.153 where: short stacking energy: -58.740 Base-Backbone interact. energy: -0.363 local terms energy: -80.485195 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -109.116501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.116501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.116501 (E_RNA) where: Base-Base interactions energy: -45.767 where: short stacking energy: -37.276 Base-Backbone interact. energy: 0.893 local terms energy: -64.242555 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -2.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -95.337717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.337717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.337717 (E_RNA) where: Base-Base interactions energy: -29.386 where: short stacking energy: -29.386 Base-Backbone interact. energy: -0.200 local terms energy: -65.752151 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -68.506516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.506516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.506516 (E_RNA) where: Base-Base interactions energy: -16.156 where: short stacking energy: -8.017 Base-Backbone interact. energy: 0.973 local terms energy: -53.323996 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: 8.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -243.991538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.991538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.991538 (E_RNA) where: Base-Base interactions energy: -165.454 where: short stacking energy: -63.727 Base-Backbone interact. energy: 0.102 local terms energy: -78.639651 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -9.357 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: 8 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -256.650051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.650051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.650051 (E_RNA) where: Base-Base interactions energy: -172.417 where: short stacking energy: -71.866 Base-Backbone interact. energy: -0.317 local terms energy: -83.916418 where: bonds (distance) C4'-P energy: -10.139 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -251.713806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.713806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.713806 (E_RNA) where: Base-Base interactions energy: -154.939 where: short stacking energy: -72.253 Base-Backbone interact. energy: 0.849 local terms energy: -97.623645 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -221.362052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.362052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.362052 (E_RNA) where: Base-Base interactions energy: -140.337 where: short stacking energy: -62.296 Base-Backbone interact. energy: -0.352 local terms energy: -80.673307 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -13.029 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: 7 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -206.445608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.445608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.445608 (E_RNA) where: Base-Base interactions energy: -133.593 where: short stacking energy: -66.527 Base-Backbone interact. energy: -0.500 local terms energy: -72.352146 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -14.553 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: 5 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -78.760616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.760616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.760616 (E_RNA) where: Base-Base interactions energy: -13.690 where: short stacking energy: -13.690 Base-Backbone interact. energy: -0.131 local terms energy: -64.939787 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: 4.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -88.970214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.970214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.970214 (E_RNA) where: Base-Base interactions energy: -33.133 where: short stacking energy: -33.133 Base-Backbone interact. energy: -0.308 local terms energy: -55.529135 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: 4.664 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: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -69.563646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.563646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.563646 (E_RNA) where: Base-Base interactions energy: -15.014 where: short stacking energy: -15.014 Base-Backbone interact. energy: 0.598 local terms energy: -55.147494 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: 7.709 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: 116 Temperature: 0.900000 Total energy: -278.547933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.547933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.547933 (E_RNA) where: Base-Base interactions energy: -182.944 where: short stacking energy: -66.402 Base-Backbone interact. energy: -0.784 local terms energy: -94.820401 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -18.858 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: 2 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -258.606744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.606744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.606744 (E_RNA) where: Base-Base interactions energy: -174.964 where: short stacking energy: -76.698 Base-Backbone interact. energy: -0.054 local terms energy: -83.588323 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -15.424 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: 6 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -227.118426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.118426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.118426 (E_RNA) where: Base-Base interactions energy: -140.352 where: short stacking energy: -56.999 Base-Backbone interact. energy: 0.494 local terms energy: -87.260487 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -11.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -232.315522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.315522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.315522 (E_RNA) where: Base-Base interactions energy: -145.548 where: short stacking energy: -68.775 Base-Backbone interact. energy: -0.079 local terms energy: -86.688984 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -217.802513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.802513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.802513 (E_RNA) where: Base-Base interactions energy: -140.395 where: short stacking energy: -64.871 Base-Backbone interact. energy: -0.564 local terms energy: -76.843110 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -16.408 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -88.508874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.508874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.508874 (E_RNA) where: Base-Base interactions energy: -22.802 where: short stacking energy: -22.690 Base-Backbone interact. energy: -0.277 local terms energy: -65.429373 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: 2.145 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: 1 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -98.183706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.183706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.183706 (E_RNA) where: Base-Base interactions energy: -39.045 where: short stacking energy: -30.283 Base-Backbone interact. energy: -0.286 local terms energy: -58.852838 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -10.304 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -84.988926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.988926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.988926 (E_RNA) where: Base-Base interactions energy: -24.248 where: short stacking energy: -22.033 Base-Backbone interact. energy: -0.260 local terms energy: -60.480371 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -2.623 tors. eta vs tors. theta energy: 1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -270.887278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.887278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.887278 (E_RNA) where: Base-Base interactions energy: -178.358 where: short stacking energy: -69.595 Base-Backbone interact. energy: -0.105 local terms energy: -92.424074 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -19.073 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: 6 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -242.645412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.645412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.645412 (E_RNA) where: Base-Base interactions energy: -157.461 where: short stacking energy: -78.537 Base-Backbone interact. energy: -0.214 local terms energy: -84.970485 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -18.993 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: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -244.717012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.717012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.717012 (E_RNA) where: Base-Base interactions energy: -159.963 where: short stacking energy: -67.944 Base-Backbone interact. energy: -0.153 local terms energy: -84.601806 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -10.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -236.350043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.350043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.350043 (E_RNA) where: Base-Base interactions energy: -155.038 where: short stacking energy: -73.205 Base-Backbone interact. energy: -0.333 local terms energy: -80.979089 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -13.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -206.374239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.374239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.374239 (E_RNA) where: Base-Base interactions energy: -129.629 where: short stacking energy: -55.301 Base-Backbone interact. energy: 0.207 local terms energy: -76.952184 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -17.615 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: 117 Temperature: 1.221429 Total energy: -94.444865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.444865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.444865 (E_RNA) where: Base-Base interactions energy: -33.719 where: short stacking energy: -33.719 Base-Backbone interact. energy: 0.925 local terms energy: -61.650867 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -6.004 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: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -99.218798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.218798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.218798 (E_RNA) where: Base-Base interactions energy: -34.416 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.526 local terms energy: -64.276830 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: 3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -92.951874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.951874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.951874 (E_RNA) where: Base-Base interactions energy: -33.850 where: short stacking energy: -28.620 Base-Backbone interact. energy: -0.385 local terms energy: -58.716274 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: 2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -280.205821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.205821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.205821 (E_RNA) where: Base-Base interactions energy: -180.023 where: short stacking energy: -78.020 Base-Backbone interact. energy: -0.186 local terms energy: -99.996120 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -252.457772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.457772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.457772 (E_RNA) where: Base-Base interactions energy: -161.586 where: short stacking energy: -80.494 Base-Backbone interact. energy: 0.648 local terms energy: -91.519898 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -249.428953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.428953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.428953 (E_RNA) where: Base-Base interactions energy: -157.181 where: short stacking energy: -76.076 Base-Backbone interact. energy: -0.510 local terms energy: -91.737272 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -7.742 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: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -241.592963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.592963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.592963 (E_RNA) where: Base-Base interactions energy: -163.933 where: short stacking energy: -67.952 Base-Backbone interact. energy: -0.463 local terms energy: -77.196419 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -13.708 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: 3 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -218.171268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.171268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.171268 (E_RNA) where: Base-Base interactions energy: -127.139 where: short stacking energy: -63.457 Base-Backbone interact. energy: 1.861 local terms energy: -92.893304 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -95.886810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.886810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.886810 (E_RNA) where: Base-Base interactions energy: -26.641 where: short stacking energy: -26.223 Base-Backbone interact. energy: 0.704 local terms energy: -69.949399 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -112.300865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.300865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.300865 (E_RNA) where: Base-Base interactions energy: -40.527 where: short stacking energy: -40.527 Base-Backbone interact. energy: 1.659 local terms energy: -73.432665 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -6.069 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: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -92.682618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.682618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.682618 (E_RNA) where: Base-Base interactions energy: -27.985 where: short stacking energy: -20.494 Base-Backbone interact. energy: -0.256 local terms energy: -64.441946 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: 1.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -283.035515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.035515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.035515 (E_RNA) where: Base-Base interactions energy: -187.134 where: short stacking energy: -74.432 Base-Backbone interact. energy: 1.783 local terms energy: -97.685070 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -249.168648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.168648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.168648 (E_RNA) where: Base-Base interactions energy: -163.410 where: short stacking energy: -76.344 Base-Backbone interact. energy: -0.538 local terms energy: -85.221178 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -234.095452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.095452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.095452 (E_RNA) where: Base-Base interactions energy: -140.942 where: short stacking energy: -61.988 Base-Backbone interact. energy: 0.249 local terms energy: -93.402833 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -247.835947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.835947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.835947 (E_RNA) where: Base-Base interactions energy: -166.387 where: short stacking energy: -74.665 Base-Backbone interact. energy: -0.364 local terms energy: -81.084860 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -14.566 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: 3 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -214.197820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.197820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.197820 (E_RNA) where: Base-Base interactions energy: -124.292 where: short stacking energy: -72.823 Base-Backbone interact. energy: -0.434 local terms energy: -89.472072 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -109.241812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.241812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.241812 (E_RNA) where: Base-Base interactions energy: -46.773 where: short stacking energy: -31.441 Base-Backbone interact. energy: -0.491 local terms energy: -61.978162 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -95.934984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.934984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.934984 (E_RNA) where: Base-Base interactions energy: -31.892 where: short stacking energy: -31.892 Base-Backbone interact. energy: -0.487 local terms energy: -63.556464 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -96.374511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.374511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.374511 (E_RNA) where: Base-Base interactions energy: -35.198 where: short stacking energy: -28.184 Base-Backbone interact. energy: 0.637 local terms energy: -61.813982 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -0.512 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -255.424371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.424371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.424371 (E_RNA) where: Base-Base interactions energy: -171.112 where: short stacking energy: -82.511 Base-Backbone interact. energy: 0.249 local terms energy: -84.562064 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -12.122 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: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -261.317545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.317545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.317545 (E_RNA) where: Base-Base interactions energy: -175.602 where: short stacking energy: -76.448 Base-Backbone interact. energy: -0.224 local terms energy: -85.492460 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -18.083 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: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -237.850088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.850088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.850088 (E_RNA) where: Base-Base interactions energy: -153.958 where: short stacking energy: -70.959 Base-Backbone interact. energy: -0.600 local terms energy: -83.292075 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -12.134 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: 7 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -232.648486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.648486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.648486 (E_RNA) where: Base-Base interactions energy: -146.102 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.458 local terms energy: -86.089102 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -191.254214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.254214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.254214 (E_RNA) where: Base-Base interactions energy: -108.588 where: short stacking energy: -42.518 Base-Backbone interact. energy: -0.304 local terms energy: -82.362387 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -9.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -130.312424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.312424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.312424 (E_RNA) where: Base-Base interactions energy: -68.532 where: short stacking energy: -32.172 Base-Backbone interact. energy: -0.207 local terms energy: -61.573656 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -99.391966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.391966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.391966 (E_RNA) where: Base-Base interactions energy: -41.754 where: short stacking energy: -28.002 Base-Backbone interact. energy: -0.316 local terms energy: -57.321133 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -83.784037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.784037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.784037 (E_RNA) where: Base-Base interactions energy: -26.257 where: short stacking energy: -25.172 Base-Backbone interact. energy: -0.040 local terms energy: -57.487638 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: 3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -253.920639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.920639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.920639 (E_RNA) where: Base-Base interactions energy: -166.659 where: short stacking energy: -82.479 Base-Backbone interact. energy: -0.109 local terms energy: -87.153224 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -13.609 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: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -257.152315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.152315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.152315 (E_RNA) where: Base-Base interactions energy: -181.955 where: short stacking energy: -75.551 Base-Backbone interact. energy: -0.403 local terms energy: -74.794921 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -231.101541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.101541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.101541 (E_RNA) where: Base-Base interactions energy: -149.122 where: short stacking energy: -61.130 Base-Backbone interact. energy: -0.679 local terms energy: -81.300648 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -223.484153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.484153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.484153 (E_RNA) where: Base-Base interactions energy: -137.990 where: short stacking energy: -57.031 Base-Backbone interact. energy: -1.405 local terms energy: -84.088625 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -17.277 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: 3 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -206.377546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.377546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.377546 (E_RNA) where: Base-Base interactions energy: -130.395 where: short stacking energy: -55.096 Base-Backbone interact. energy: -0.475 local terms energy: -75.507680 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -11.103 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: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -104.788177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.788177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.788177 (E_RNA) where: Base-Base interactions energy: -51.856 where: short stacking energy: -31.391 Base-Backbone interact. energy: -0.306 local terms energy: -52.625932 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: 1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -146.710628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.710628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.710628 (E_RNA) where: Base-Base interactions energy: -80.541 where: short stacking energy: -45.525 Base-Backbone interact. energy: -0.399 local terms energy: -65.770557 where: bonds (distance) C4'-P energy: -9.600 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -76.932349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.932349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.932349 (E_RNA) where: Base-Base interactions energy: -29.174 where: short stacking energy: -24.258 Base-Backbone interact. energy: 0.255 local terms energy: -48.012933 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -9.554 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: 4.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -297.248572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.248572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.248572 (E_RNA) where: Base-Base interactions energy: -196.722 where: short stacking energy: -88.623 Base-Backbone interact. energy: -1.205 local terms energy: -99.320874 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -251.142211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.142211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.142211 (E_RNA) where: Base-Base interactions energy: -162.024 where: short stacking energy: -71.950 Base-Backbone interact. energy: -0.158 local terms energy: -88.960131 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -14.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -241.969458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.969458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.969458 (E_RNA) where: Base-Base interactions energy: -149.916 where: short stacking energy: -61.519 Base-Backbone interact. energy: -1.677 local terms energy: -90.376917 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -9.678 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: 2 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -227.331872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.331872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.331872 (E_RNA) where: Base-Base interactions energy: -153.705 where: short stacking energy: -65.960 Base-Backbone interact. energy: -0.831 local terms energy: -72.795991 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -205.840918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.840918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.840918 (E_RNA) where: Base-Base interactions energy: -131.291 where: short stacking energy: -62.776 Base-Backbone interact. energy: -0.473 local terms energy: -74.077727 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -11.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -97.801898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.801898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.801898 (E_RNA) where: Base-Base interactions energy: -40.829 where: short stacking energy: -35.360 Base-Backbone interact. energy: -0.315 local terms energy: -56.657429 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -86.550168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.550168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.550168 (E_RNA) where: Base-Base interactions energy: -22.970 where: short stacking energy: -11.692 Base-Backbone interact. energy: -0.880 local terms energy: -62.700469 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -99.018783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.018783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.018783 (E_RNA) where: Base-Base interactions energy: -33.604 where: short stacking energy: -27.881 Base-Backbone interact. energy: 2.232 local terms energy: -67.646587 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -5.295 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: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -288.404197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.404197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.404197 (E_RNA) where: Base-Base interactions energy: -198.207 where: short stacking energy: -90.324 Base-Backbone interact. energy: -0.092 local terms energy: -90.105514 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -256.504014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.504014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.504014 (E_RNA) where: Base-Base interactions energy: -176.900 where: short stacking energy: -74.655 Base-Backbone interact. energy: -1.832 local terms energy: -77.772057 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -11.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -250.281928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.281928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.281928 (E_RNA) where: Base-Base interactions energy: -161.195 where: short stacking energy: -66.981 Base-Backbone interact. energy: -0.310 local terms energy: -88.777189 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -14.539 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: 3 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -221.611581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.611581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.611581 (E_RNA) where: Base-Base interactions energy: -146.166 where: short stacking energy: -60.270 Base-Backbone interact. energy: -0.391 local terms energy: -75.054455 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -11.761 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: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -240.343387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.343387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.343387 (E_RNA) where: Base-Base interactions energy: -159.943 where: short stacking energy: -63.681 Base-Backbone interact. energy: -0.308 local terms energy: -80.092649 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -95.013232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.013232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.013232 (E_RNA) where: Base-Base interactions energy: -33.556 where: short stacking energy: -22.893 Base-Backbone interact. energy: -0.566 local terms energy: -60.891543 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: 4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -97.617540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.617540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.617540 (E_RNA) where: Base-Base interactions energy: -39.608 where: short stacking energy: -37.556 Base-Backbone interact. energy: -0.168 local terms energy: -57.840873 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -3.728 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: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -86.276118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.276118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.276118 (E_RNA) where: Base-Base interactions energy: -28.185 where: short stacking energy: -13.234 Base-Backbone interact. energy: -0.524 local terms energy: -57.567125 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: 7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -263.380683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.380683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.380683 (E_RNA) where: Base-Base interactions energy: -168.410 where: short stacking energy: -73.317 Base-Backbone interact. energy: -1.751 local terms energy: -93.219389 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -279.464127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.464127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.464127 (E_RNA) where: Base-Base interactions energy: -179.336 where: short stacking energy: -75.887 Base-Backbone interact. energy: -0.325 local terms energy: -99.803639 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -24.917 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: 6 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -248.536428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.536428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.536428 (E_RNA) where: Base-Base interactions energy: -160.494 where: short stacking energy: -70.191 Base-Backbone interact. energy: 1.780 local terms energy: -89.822165 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -14.095 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: 3 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -200.625964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.625964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.625964 (E_RNA) where: Base-Base interactions energy: -121.859 where: short stacking energy: -53.326 Base-Backbone interact. energy: 0.116 local terms energy: -78.882817 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -11.627 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: 2 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -210.470515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.470515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.470515 (E_RNA) where: Base-Base interactions energy: -144.762 where: short stacking energy: -48.424 Base-Backbone interact. energy: 1.789 local terms energy: -67.496935 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -97.681251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.681251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.681251 (E_RNA) where: Base-Base interactions energy: -38.664 where: short stacking energy: -38.664 Base-Backbone interact. energy: 1.149 local terms energy: -60.166881 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: 0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -86.162189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.162189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.162189 (E_RNA) where: Base-Base interactions energy: -29.189 where: short stacking energy: -7.796 Base-Backbone interact. energy: 1.174 local terms energy: -58.146698 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: 4.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -90.620218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.620218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.620218 (E_RNA) where: Base-Base interactions energy: -25.180 where: short stacking energy: -24.702 Base-Backbone interact. energy: -1.010 local terms energy: -64.429820 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: 0.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -264.958513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.958513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.958513 (E_RNA) where: Base-Base interactions energy: -170.663 where: short stacking energy: -66.230 Base-Backbone interact. energy: -0.246 local terms energy: -94.050234 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -15.944 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: 8 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -280.744700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.744700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.744700 (E_RNA) where: Base-Base interactions energy: -181.230 where: short stacking energy: -77.570 Base-Backbone interact. energy: 0.149 local terms energy: -99.663871 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -19.991 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: 6 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -241.948274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.948274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.948274 (E_RNA) where: Base-Base interactions energy: -155.945 where: short stacking energy: -79.931 Base-Backbone interact. energy: -0.233 local terms energy: -85.769807 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -197.787314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.787314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.787314 (E_RNA) where: Base-Base interactions energy: -121.488 where: short stacking energy: -52.612 Base-Backbone interact. energy: -0.222 local terms energy: -76.077577 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -16.963 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: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -205.513685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.513685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.513685 (E_RNA) where: Base-Base interactions energy: -132.537 where: short stacking energy: -47.745 Base-Backbone interact. energy: 0.012 local terms energy: -72.988744 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -91.422252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.422252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.422252 (E_RNA) where: Base-Base interactions energy: -32.679 where: short stacking energy: -26.010 Base-Backbone interact. energy: -0.580 local terms energy: -58.164082 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: 5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -82.616085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.616085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.616085 (E_RNA) where: Base-Base interactions energy: -23.222 where: short stacking energy: -23.222 Base-Backbone interact. energy: -0.311 local terms energy: -59.082797 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: 2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -80.999869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.999869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.999869 (E_RNA) where: Base-Base interactions energy: -23.569 where: short stacking energy: -19.064 Base-Backbone interact. energy: -0.404 local terms energy: -57.026346 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: 8.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -279.526257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.526257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.526257 (E_RNA) where: Base-Base interactions energy: -185.957 where: short stacking energy: -84.773 Base-Backbone interact. energy: -0.533 local terms energy: -93.036489 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -267.542282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.542282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.542282 (E_RNA) where: Base-Base interactions energy: -173.259 where: short stacking energy: -68.654 Base-Backbone interact. energy: -1.684 local terms energy: -92.599288 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -251.555823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.555823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.555823 (E_RNA) where: Base-Base interactions energy: -151.645 where: short stacking energy: -74.888 Base-Backbone interact. energy: -0.002 local terms energy: -99.909232 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -23.690 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: 3 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -208.622635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.622635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.622635 (E_RNA) where: Base-Base interactions energy: -125.949 where: short stacking energy: -62.060 Base-Backbone interact. energy: -0.091 local terms energy: -82.581879 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -13.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -197.328501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.328501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.328501 (E_RNA) where: Base-Base interactions energy: -134.692 where: short stacking energy: -48.920 Base-Backbone interact. energy: -0.786 local terms energy: -61.849734 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -114.473423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.473423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.473423 (E_RNA) where: Base-Base interactions energy: -40.016 where: short stacking energy: -37.552 Base-Backbone interact. energy: -0.234 local terms energy: -74.223277 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -6.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -96.499502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.499502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.499502 (E_RNA) where: Base-Base interactions energy: -37.239 where: short stacking energy: -30.603 Base-Backbone interact. energy: -1.052 local terms energy: -58.208598 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: 0.815 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: 126 Temperature: 1.350000 Total energy: -96.711488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.711488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.711488 (E_RNA) where: Base-Base interactions energy: -46.553 where: short stacking energy: -39.232 Base-Backbone interact. energy: -0.308 local terms energy: -49.850456 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -283.062738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.062738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.062738 (E_RNA) where: Base-Base interactions energy: -180.097 where: short stacking energy: -80.646 Base-Backbone interact. energy: -1.530 local terms energy: -101.435034 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -265.884907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.884907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.884907 (E_RNA) where: Base-Base interactions energy: -159.250 where: short stacking energy: -79.038 Base-Backbone interact. energy: -0.109 local terms energy: -106.526078 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -253.591931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.591931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.591931 (E_RNA) where: Base-Base interactions energy: -157.332 where: short stacking energy: -73.010 Base-Backbone interact. energy: -0.563 local terms energy: -95.697030 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -19.312 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: 3 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -195.702523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.702523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.702523 (E_RNA) where: Base-Base interactions energy: -112.773 where: short stacking energy: -50.343 Base-Backbone interact. energy: -0.138 local terms energy: -82.791332 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -172.887935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.887935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.887935 (E_RNA) where: Base-Base interactions energy: -111.385 where: short stacking energy: -45.334 Base-Backbone interact. energy: -0.977 local terms energy: -60.525992 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: 0.886 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -85.268362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.268362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.268362 (E_RNA) where: Base-Base interactions energy: -27.535 where: short stacking energy: -23.864 Base-Backbone interact. energy: -0.661 local terms energy: -57.073011 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: 2.088 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: 5 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -86.559422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.559422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.559422 (E_RNA) where: Base-Base interactions energy: -25.077 where: short stacking energy: -19.832 Base-Backbone interact. energy: 0.337 local terms energy: -61.819387 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: 3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -100.458300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.458300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.458300 (E_RNA) where: Base-Base interactions energy: -42.979 where: short stacking energy: -31.069 Base-Backbone interact. energy: -1.136 local terms energy: -56.343389 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: 1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -294.526878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.526878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.526878 (E_RNA) where: Base-Base interactions energy: -194.074 where: short stacking energy: -94.700 Base-Backbone interact. energy: -1.164 local terms energy: -99.288082 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -11.244 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: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -260.677200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.677200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.677200 (E_RNA) where: Base-Base interactions energy: -165.714 where: short stacking energy: -83.796 Base-Backbone interact. energy: -0.112 local terms energy: -94.851057 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -241.610532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.610532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.610532 (E_RNA) where: Base-Base interactions energy: -155.961 where: short stacking energy: -70.470 Base-Backbone interact. energy: -0.649 local terms energy: -85.000907 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -209.069373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.069373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.069373 (E_RNA) where: Base-Base interactions energy: -113.260 where: short stacking energy: -54.966 Base-Backbone interact. energy: 0.786 local terms energy: -96.595244 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -184.895691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.895691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.895691 (E_RNA) where: Base-Base interactions energy: -110.915 where: short stacking energy: -49.499 Base-Backbone interact. energy: -0.067 local terms energy: -73.913681 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -94.899429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.899429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.899429 (E_RNA) where: Base-Base interactions energy: -31.766 where: short stacking energy: -30.084 Base-Backbone interact. energy: 0.094 local terms energy: -63.227440 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: 0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -94.744314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.744314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.744314 (E_RNA) where: Base-Base interactions energy: -26.263 where: short stacking energy: -26.263 Base-Backbone interact. energy: -0.236 local terms energy: -68.245747 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -80.530534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.530534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.530534 (E_RNA) where: Base-Base interactions energy: -26.978 where: short stacking energy: -26.978 Base-Backbone interact. energy: -0.481 local terms energy: -53.071577 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -10.278 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: 3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -294.724743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.724743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.724743 (E_RNA) where: Base-Base interactions energy: -192.706 where: short stacking energy: -93.433 Base-Backbone interact. energy: -0.055 local terms energy: -101.963615 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -10.668 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: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -268.378054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.378054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.378054 (E_RNA) where: Base-Base interactions energy: -167.326 where: short stacking energy: -80.831 Base-Backbone interact. energy: -0.088 local terms energy: -100.964418 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -26.373 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: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -250.663649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.663649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.663649 (E_RNA) where: Base-Base interactions energy: -145.423 where: short stacking energy: -70.586 Base-Backbone interact. energy: -1.776 local terms energy: -103.464799 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -194.330763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.330763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.330763 (E_RNA) where: Base-Base interactions energy: -116.571 where: short stacking energy: -53.825 Base-Backbone interact. energy: -1.060 local terms energy: -76.699973 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -7.100 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: 2 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -202.448593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.448593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.448593 (E_RNA) where: Base-Base interactions energy: -132.250 where: short stacking energy: -50.375 Base-Backbone interact. energy: -0.101 local terms energy: -70.097174 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -102.666225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.666225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.666225 (E_RNA) where: Base-Base interactions energy: -19.114 where: short stacking energy: -20.114 Base-Backbone interact. energy: -0.881 local terms energy: -82.670680 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -3.311 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: 4 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -103.389786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.389786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.389786 (E_RNA) where: Base-Base interactions energy: -25.467 where: short stacking energy: -19.464 Base-Backbone interact. energy: 0.023 local terms energy: -77.945550 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -4.291 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: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -80.780523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.780523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.780523 (E_RNA) where: Base-Base interactions energy: -27.166 where: short stacking energy: -27.166 Base-Backbone interact. energy: 0.991 local terms energy: -54.606202 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: 1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -302.819400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.819400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.819400 (E_RNA) where: Base-Base interactions energy: -198.455 where: short stacking energy: -103.715 Base-Backbone interact. energy: -0.098 local terms energy: -104.266442 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -263.475758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.475758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.475758 (E_RNA) where: Base-Base interactions energy: -163.345 where: short stacking energy: -80.202 Base-Backbone interact. energy: -0.272 local terms energy: -99.858515 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -249.157986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.157986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.157986 (E_RNA) where: Base-Base interactions energy: -154.562 where: short stacking energy: -76.801 Base-Backbone interact. energy: -0.491 local terms energy: -94.105711 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -219.158693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.158693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.158693 (E_RNA) where: Base-Base interactions energy: -130.188 where: short stacking energy: -63.610 Base-Backbone interact. energy: -0.181 local terms energy: -88.789835 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -216.871716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.871716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.871716 (E_RNA) where: Base-Base interactions energy: -132.776 where: short stacking energy: -54.426 Base-Backbone interact. energy: -0.352 local terms energy: -83.743563 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -12.293 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: 1 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -118.162067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.162067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.162067 (E_RNA) where: Base-Base interactions energy: -52.965 where: short stacking energy: -38.352 Base-Backbone interact. energy: 0.027 local terms energy: -65.224575 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -90.645878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.645878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.645878 (E_RNA) where: Base-Base interactions energy: -26.362 where: short stacking energy: -25.407 Base-Backbone interact. energy: 0.916 local terms energy: -65.199827 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -79.740258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.740258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.740258 (E_RNA) where: Base-Base interactions energy: -19.547 where: short stacking energy: -17.879 Base-Backbone interact. energy: -0.437 local terms energy: -59.756042 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: 1.928 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: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -295.381024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.381024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.381024 (E_RNA) where: Base-Base interactions energy: -198.751 where: short stacking energy: -97.354 Base-Backbone interact. energy: -0.059 local terms energy: -96.570770 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -16.318 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: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -242.451399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.451399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.451399 (E_RNA) where: Base-Base interactions energy: -157.387 where: short stacking energy: -71.534 Base-Backbone interact. energy: -0.046 local terms energy: -85.017856 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -14.767 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: 7 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -248.103187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.103187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.103187 (E_RNA) where: Base-Base interactions energy: -148.091 where: short stacking energy: -74.747 Base-Backbone interact. energy: -1.966 local terms energy: -98.046741 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -20.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -221.934978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.934978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.934978 (E_RNA) where: Base-Base interactions energy: -133.946 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.131 local terms energy: -87.857492 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -181.920659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.920659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.920659 (E_RNA) where: Base-Base interactions energy: -109.656 where: short stacking energy: -40.623 Base-Backbone interact. energy: -0.730 local terms energy: -71.534092 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -100.858706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.858706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.858706 (E_RNA) where: Base-Base interactions energy: -29.155 where: short stacking energy: -26.904 Base-Backbone interact. energy: -0.276 local terms energy: -71.428288 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: 2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -122.499745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.499745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.499745 (E_RNA) where: Base-Base interactions energy: -45.941 where: short stacking energy: -45.492 Base-Backbone interact. energy: -0.102 local terms energy: -76.455923 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -11.294 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: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -84.620088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.620088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.620088 (E_RNA) where: Base-Base interactions energy: -29.170 where: short stacking energy: -26.152 Base-Backbone interact. energy: 0.535 local terms energy: -55.985693 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: 3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -293.498909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.498909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.498909 (E_RNA) where: Base-Base interactions energy: -191.019 where: short stacking energy: -86.670 Base-Backbone interact. energy: -0.315 local terms energy: -102.164704 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -247.481362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.481362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.481362 (E_RNA) where: Base-Base interactions energy: -156.653 where: short stacking energy: -74.719 Base-Backbone interact. energy: -0.129 local terms energy: -90.699413 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -241.694452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.694452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.694452 (E_RNA) where: Base-Base interactions energy: -154.703 where: short stacking energy: -74.575 Base-Backbone interact. energy: -0.267 local terms energy: -86.724713 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -239.648629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.648629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.648629 (E_RNA) where: Base-Base interactions energy: -150.381 where: short stacking energy: -76.679 Base-Backbone interact. energy: -0.081 local terms energy: -89.186101 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -9.496 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: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -190.410933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.410933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.410933 (E_RNA) where: Base-Base interactions energy: -116.196 where: short stacking energy: -58.169 Base-Backbone interact. energy: -0.040 local terms energy: -74.175392 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -7.911 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: 4 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -102.742871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.742871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.742871 (E_RNA) where: Base-Base interactions energy: -33.561 where: short stacking energy: -29.597 Base-Backbone interact. energy: 0.060 local terms energy: -69.241758 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -1.933 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: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -113.664028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.664028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.664028 (E_RNA) where: Base-Base interactions energy: -50.221 where: short stacking energy: -40.160 Base-Backbone interact. energy: -1.356 local terms energy: -62.086710 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -79.095408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.095408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.095408 (E_RNA) where: Base-Base interactions energy: -12.336 where: short stacking energy: -11.164 Base-Backbone interact. energy: -0.253 local terms energy: -66.506652 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: 1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -297.104173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.104173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.104173 (E_RNA) where: Base-Base interactions energy: -192.502 where: short stacking energy: -89.896 Base-Backbone interact. energy: -0.002 local terms energy: -104.600429 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -253.717072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.717072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.717072 (E_RNA) where: Base-Base interactions energy: -158.555 where: short stacking energy: -74.738 Base-Backbone interact. energy: -0.097 local terms energy: -95.064861 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -8.000 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: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -254.583871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.583871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.583871 (E_RNA) where: Base-Base interactions energy: -166.551 where: short stacking energy: -83.323 Base-Backbone interact. energy: 2.099 local terms energy: -90.131555 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -244.941408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.941408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.941408 (E_RNA) where: Base-Base interactions energy: -152.741 where: short stacking energy: -77.494 Base-Backbone interact. energy: -0.101 local terms energy: -92.098597 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -200.936655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.936655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.936655 (E_RNA) where: Base-Base interactions energy: -129.963 where: short stacking energy: -56.940 Base-Backbone interact. energy: 0.725 local terms energy: -71.697926 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -10.773 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: 4 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -98.900840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.900840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.900840 (E_RNA) where: Base-Base interactions energy: -43.412 where: short stacking energy: -32.017 Base-Backbone interact. energy: -0.294 local terms energy: -55.194762 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: 3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -101.175430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.175430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.175430 (E_RNA) where: Base-Base interactions energy: -47.909 where: short stacking energy: -39.253 Base-Backbone interact. energy: 0.520 local terms energy: -53.786965 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -9.855 flat angles P-C4'-P energy: -2.721 tors. eta vs tors. theta energy: -2.049 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: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -92.902206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.902206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.902206 (E_RNA) where: Base-Base interactions energy: -24.162 where: short stacking energy: -21.115 Base-Backbone interact. energy: -0.224 local terms energy: -68.516424 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -1.666 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: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -290.581755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.581755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.581755 (E_RNA) where: Base-Base interactions energy: -190.135 where: short stacking energy: -85.892 Base-Backbone interact. energy: -0.003 local terms energy: -100.443891 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -24.435 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: 7 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -249.828686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.828686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.828686 (E_RNA) where: Base-Base interactions energy: -156.882 where: short stacking energy: -67.857 Base-Backbone interact. energy: -0.538 local terms energy: -92.409525 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -21.831 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: 3 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -261.795627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.795627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.795627 (E_RNA) where: Base-Base interactions energy: -161.513 where: short stacking energy: -84.969 Base-Backbone interact. energy: 0.497 local terms energy: -100.779515 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -252.873791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.873791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.873791 (E_RNA) where: Base-Base interactions energy: -162.770 where: short stacking energy: -71.538 Base-Backbone interact. energy: 1.040 local terms energy: -91.143663 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -200.271847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.271847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.271847 (E_RNA) where: Base-Base interactions energy: -126.098 where: short stacking energy: -50.967 Base-Backbone interact. energy: -0.448 local terms energy: -73.725808 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -100.949251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.949251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.949251 (E_RNA) where: Base-Base interactions energy: -32.298 where: short stacking energy: -31.932 Base-Backbone interact. energy: 0.193 local terms energy: -68.844235 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -86.070766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.070766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.070766 (E_RNA) where: Base-Base interactions energy: -31.445 where: short stacking energy: -29.509 Base-Backbone interact. energy: -0.252 local terms energy: -54.373009 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -0.207 tors. eta vs tors. theta energy: 0.049 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: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -99.808222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.808222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.808222 (E_RNA) where: Base-Base interactions energy: -39.856 where: short stacking energy: -39.384 Base-Backbone interact. energy: 0.717 local terms energy: -60.669171 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -279.708945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.708945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.708945 (E_RNA) where: Base-Base interactions energy: -179.680 where: short stacking energy: -88.196 Base-Backbone interact. energy: 1.577 local terms energy: -101.605175 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -254.301663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.301663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.301663 (E_RNA) where: Base-Base interactions energy: -166.750 where: short stacking energy: -73.129 Base-Backbone interact. energy: 0.259 local terms energy: -87.810847 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -246.184664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.184664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.184664 (E_RNA) where: Base-Base interactions energy: -154.821 where: short stacking energy: -82.052 Base-Backbone interact. energy: -0.002 local terms energy: -91.361043 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -240.294564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.294564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.294564 (E_RNA) where: Base-Base interactions energy: -148.215 where: short stacking energy: -71.898 Base-Backbone interact. energy: 0.576 local terms energy: -92.656145 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -168.987112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.987112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.987112 (E_RNA) where: Base-Base interactions energy: -102.830 where: short stacking energy: -36.866 Base-Backbone interact. energy: -0.616 local terms energy: -65.541152 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -98.165009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.165009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.165009 (E_RNA) where: Base-Base interactions energy: -35.388 where: short stacking energy: -34.478 Base-Backbone interact. energy: 1.390 local terms energy: -64.167089 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: 0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -72.947283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.947283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.947283 (E_RNA) where: Base-Base interactions energy: -12.222 where: short stacking energy: -12.222 Base-Backbone interact. energy: 0.159 local terms energy: -60.884079 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: 7.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -87.829489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.829489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.829489 (E_RNA) where: Base-Base interactions energy: -21.007 where: short stacking energy: -17.243 Base-Backbone interact. energy: -0.175 local terms energy: -66.646980 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: 0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -294.442045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.442045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.442045 (E_RNA) where: Base-Base interactions energy: -196.430 where: short stacking energy: -89.519 Base-Backbone interact. energy: -0.040 local terms energy: -97.971860 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -254.482062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.482062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.482062 (E_RNA) where: Base-Base interactions energy: -169.570 where: short stacking energy: -68.632 Base-Backbone interact. energy: 0.304 local terms energy: -85.215903 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -271.983447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.983447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.983447 (E_RNA) where: Base-Base interactions energy: -166.220 where: short stacking energy: -72.065 Base-Backbone interact. energy: -0.043 local terms energy: -105.719744 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -17.345 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: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -239.857114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.857114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.857114 (E_RNA) where: Base-Base interactions energy: -152.678 where: short stacking energy: -75.870 Base-Backbone interact. energy: -0.055 local terms energy: -87.123689 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -197.619249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.619249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.619249 (E_RNA) where: Base-Base interactions energy: -129.727 where: short stacking energy: -65.102 Base-Backbone interact. energy: -0.195 local terms energy: -67.697537 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -9.405 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -12.070 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: 4 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -105.737164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.737164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.737164 (E_RNA) where: Base-Base interactions energy: -38.037 where: short stacking energy: -33.801 Base-Backbone interact. energy: -0.239 local terms energy: -67.461497 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -6.300 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: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -97.492006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.492006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.492006 (E_RNA) where: Base-Base interactions energy: -32.070 where: short stacking energy: -32.070 Base-Backbone interact. energy: 0.320 local terms energy: -65.742467 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -79.051774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.051774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.051774 (E_RNA) where: Base-Base interactions energy: -29.904 where: short stacking energy: -24.786 Base-Backbone interact. energy: -0.308 local terms energy: -48.840104 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: 6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -306.611492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.611492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.611492 (E_RNA) where: Base-Base interactions energy: -208.157 where: short stacking energy: -92.647 Base-Backbone interact. energy: -0.058 local terms energy: -98.397081 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -274.098459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.098459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.098459 (E_RNA) where: Base-Base interactions energy: -176.240 where: short stacking energy: -78.505 Base-Backbone interact. energy: 0.464 local terms energy: -98.323249 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -24.469 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: 7 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -240.787402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.787402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.787402 (E_RNA) where: Base-Base interactions energy: -157.889 where: short stacking energy: -73.108 Base-Backbone interact. energy: -0.332 local terms energy: -82.566889 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -16.100 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: 3 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -254.500611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.500611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.500611 (E_RNA) where: Base-Base interactions energy: -156.262 where: short stacking energy: -81.188 Base-Backbone interact. energy: -0.547 local terms energy: -97.691647 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -202.393600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.393600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.393600 (E_RNA) where: Base-Base interactions energy: -122.926 where: short stacking energy: -45.760 Base-Backbone interact. energy: -0.414 local terms energy: -79.052877 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -11.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -131.750647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.750647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.750647 (E_RNA) where: Base-Base interactions energy: -52.283 where: short stacking energy: -49.782 Base-Backbone interact. energy: 0.425 local terms energy: -79.892587 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -15.170 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: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -77.517763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.517763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.517763 (E_RNA) where: Base-Base interactions energy: -22.001 where: short stacking energy: -13.015 Base-Backbone interact. energy: 0.170 local terms energy: -55.686483 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: 5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -92.596337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.596337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.596337 (E_RNA) where: Base-Base interactions energy: -34.484 where: short stacking energy: -33.183 Base-Backbone interact. energy: 1.402 local terms energy: -59.514300 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -7.549 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: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -307.200015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.200015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.200015 (E_RNA) where: Base-Base interactions energy: -201.436 where: short stacking energy: -92.430 Base-Backbone interact. energy: -1.108 local terms energy: -104.656598 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -258.811756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.811756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.811756 (E_RNA) where: Base-Base interactions energy: -154.580 where: short stacking energy: -70.620 Base-Backbone interact. energy: -0.133 local terms energy: -104.098654 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -23.710 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: 3 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -254.793602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.793602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.793602 (E_RNA) where: Base-Base interactions energy: -154.698 where: short stacking energy: -78.063 Base-Backbone interact. energy: -0.013 local terms energy: -100.082539 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -242.231799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.231799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.231799 (E_RNA) where: Base-Base interactions energy: -163.993 where: short stacking energy: -68.724 Base-Backbone interact. energy: -0.208 local terms energy: -78.031193 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -19.242 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: 2 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -215.969456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.969456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.969456 (E_RNA) where: Base-Base interactions energy: -136.205 where: short stacking energy: -55.388 Base-Backbone interact. energy: -1.897 local terms energy: -77.867692 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -8.540 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: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -96.806212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.806212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.806212 (E_RNA) where: Base-Base interactions energy: -30.551 where: short stacking energy: -28.914 Base-Backbone interact. energy: -0.202 local terms energy: -66.053113 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -1.743 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: 5 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -82.322902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.322902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.322902 (E_RNA) where: Base-Base interactions energy: -23.945 where: short stacking energy: -21.259 Base-Backbone interact. energy: 0.581 local terms energy: -58.958848 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -11.845 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: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -78.237932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.237932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.237932 (E_RNA) where: Base-Base interactions energy: -23.623 where: short stacking energy: -23.623 Base-Backbone interact. energy: 0.584 local terms energy: -55.198892 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: 3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -303.919742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.919742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.919742 (E_RNA) where: Base-Base interactions energy: -204.717 where: short stacking energy: -90.622 Base-Backbone interact. energy: -0.563 local terms energy: -98.639987 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -15.243 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: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -261.400665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.400665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.400665 (E_RNA) where: Base-Base interactions energy: -162.230 where: short stacking energy: -82.180 Base-Backbone interact. energy: -0.215 local terms energy: -98.955340 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -263.483745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.483745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.483745 (E_RNA) where: Base-Base interactions energy: -172.954 where: short stacking energy: -82.337 Base-Backbone interact. energy: -0.957 local terms energy: -89.572662 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -279.298344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.298344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.298344 (E_RNA) where: Base-Base interactions energy: -186.064 where: short stacking energy: -79.991 Base-Backbone interact. energy: -0.084 local terms energy: -93.150962 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -6.504 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: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -215.361828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.361828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.361828 (E_RNA) where: Base-Base interactions energy: -141.456 where: short stacking energy: -61.128 Base-Backbone interact. energy: -0.133 local terms energy: -73.771960 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -85.950068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.950068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.950068 (E_RNA) where: Base-Base interactions energy: -20.999 where: short stacking energy: -15.964 Base-Backbone interact. energy: -0.588 local terms energy: -64.362584 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: 5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -98.026145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.026145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.026145 (E_RNA) where: Base-Base interactions energy: -35.714 where: short stacking energy: -30.960 Base-Backbone interact. energy: 0.298 local terms energy: -62.609457 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -0.588 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: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -65.151436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.151436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.151436 (E_RNA) where: Base-Base interactions energy: -14.491 where: short stacking energy: -12.152 Base-Backbone interact. energy: -0.237 local terms energy: -50.423904 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: 7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -271.741463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.741463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.741463 (E_RNA) where: Base-Base interactions energy: -167.569 where: short stacking energy: -85.872 Base-Backbone interact. energy: -0.707 local terms energy: -103.465294 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -12.250 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: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -293.614405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.614405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.614405 (E_RNA) where: Base-Base interactions energy: -198.269 where: short stacking energy: -90.452 Base-Backbone interact. energy: -0.178 local terms energy: -95.167242 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -268.387394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.387394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.387394 (E_RNA) where: Base-Base interactions energy: -170.575 where: short stacking energy: -69.500 Base-Backbone interact. energy: -0.277 local terms energy: -97.535547 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -25.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -249.818699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.818699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.818699 (E_RNA) where: Base-Base interactions energy: -166.066 where: short stacking energy: -81.590 Base-Backbone interact. energy: -0.063 local terms energy: -83.689365 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -186.741612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.741612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.741612 (E_RNA) where: Base-Base interactions energy: -111.873 where: short stacking energy: -47.834 Base-Backbone interact. energy: -0.668 local terms energy: -74.200652 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -92.870760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.870760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.870760 (E_RNA) where: Base-Base interactions energy: -28.958 where: short stacking energy: -26.103 Base-Backbone interact. energy: -0.494 local terms energy: -63.418503 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: 4.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -109.247170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.247170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.247170 (E_RNA) where: Base-Base interactions energy: -47.554 where: short stacking energy: -33.708 Base-Backbone interact. energy: -0.274 local terms energy: -61.419383 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -9.745 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: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -76.304239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.304239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.304239 (E_RNA) where: Base-Base interactions energy: -29.930 where: short stacking energy: -19.671 Base-Backbone interact. energy: -0.355 local terms energy: -46.019408 where: bonds (distance) C4'-P energy: -9.309 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: 9.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -272.420500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.420500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.420500 (E_RNA) where: Base-Base interactions energy: -166.200 where: short stacking energy: -90.394 Base-Backbone interact. energy: -0.466 local terms energy: -105.753852 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -298.554117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.554117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.554117 (E_RNA) where: Base-Base interactions energy: -197.176 where: short stacking energy: -92.817 Base-Backbone interact. energy: -0.658 local terms energy: -100.720202 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -15.744 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: 7 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -272.336798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.336798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.336798 (E_RNA) where: Base-Base interactions energy: -184.855 where: short stacking energy: -76.409 Base-Backbone interact. energy: 0.941 local terms energy: -88.422371 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -211.088190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.088190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.088190 (E_RNA) where: Base-Base interactions energy: -129.684 where: short stacking energy: -60.975 Base-Backbone interact. energy: -0.713 local terms energy: -80.691384 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -10.554 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: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -219.327644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.327644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.327644 (E_RNA) where: Base-Base interactions energy: -140.820 where: short stacking energy: -57.423 Base-Backbone interact. energy: -1.702 local terms energy: -76.805269 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -77.132700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.132700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.132700 (E_RNA) where: Base-Base interactions energy: -24.862 where: short stacking energy: -20.470 Base-Backbone interact. energy: -1.322 local terms energy: -50.948409 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -7.480 flat angles P-C4'-P energy: -8.592 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: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -104.226538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.226538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.226538 (E_RNA) where: Base-Base interactions energy: -34.865 where: short stacking energy: -26.850 Base-Backbone interact. energy: 1.417 local terms energy: -70.778245 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: 2.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -101.425640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.425640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.425640 (E_RNA) where: Base-Base interactions energy: -28.994 where: short stacking energy: -28.893 Base-Backbone interact. energy: -0.263 local terms energy: -72.169526 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -301.595621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.595621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.595621 (E_RNA) where: Base-Base interactions energy: -196.335 where: short stacking energy: -98.255 Base-Backbone interact. energy: -1.256 local terms energy: -104.004650 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -289.538203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.538203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.538203 (E_RNA) where: Base-Base interactions energy: -183.666 where: short stacking energy: -102.381 Base-Backbone interact. energy: -0.033 local terms energy: -105.839135 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -216.895722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.895722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.895722 (E_RNA) where: Base-Base interactions energy: -123.931 where: short stacking energy: -57.649 Base-Backbone interact. energy: -1.570 local terms energy: -91.394774 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -15.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -258.754010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.754010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.754010 (E_RNA) where: Base-Base interactions energy: -176.048 where: short stacking energy: -75.062 Base-Backbone interact. energy: -0.013 local terms energy: -82.692618 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -235.515725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.515725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.515725 (E_RNA) where: Base-Base interactions energy: -149.914 where: short stacking energy: -66.907 Base-Backbone interact. energy: -0.295 local terms energy: -85.306531 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -12.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -99.843577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.843577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.843577 (E_RNA) where: Base-Base interactions energy: -33.208 where: short stacking energy: -20.368 Base-Backbone interact. energy: -0.160 local terms energy: -66.475246 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -10.625 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: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -89.443853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.443853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.443853 (E_RNA) where: Base-Base interactions energy: -25.480 where: short stacking energy: -25.189 Base-Backbone interact. energy: -0.043 local terms energy: -63.920873 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -1.096 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: 142 Temperature: 1.350000 Total energy: -94.684753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.684753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.684753 (E_RNA) where: Base-Base interactions energy: -38.135 where: short stacking energy: -28.614 Base-Backbone interact. energy: 0.638 local terms energy: -57.187777 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -10.134 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: 3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -304.105246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.105246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.105246 (E_RNA) where: Base-Base interactions energy: -203.593 where: short stacking energy: -90.720 Base-Backbone interact. energy: -0.320 local terms energy: -100.191799 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -12.026 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: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -289.832299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.832299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.832299 (E_RNA) where: Base-Base interactions energy: -175.367 where: short stacking energy: -104.426 Base-Backbone interact. energy: -0.075 local terms energy: -114.390119 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -32.995 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: 143 Temperature: 1.028571 Total energy: -205.341688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.341688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.341688 (E_RNA) where: Base-Base interactions energy: -126.100 where: short stacking energy: -59.234 Base-Backbone interact. energy: -0.153 local terms energy: -79.088983 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -240.545852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.545852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.545852 (E_RNA) where: Base-Base interactions energy: -150.808 where: short stacking energy: -73.520 Base-Backbone interact. energy: -0.256 local terms energy: -89.481461 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -269.452013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.452013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.452013 (E_RNA) where: Base-Base interactions energy: -184.377 where: short stacking energy: -77.693 Base-Backbone interact. energy: -0.040 local terms energy: -85.034495 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -108.693174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.693174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.693174 (E_RNA) where: Base-Base interactions energy: -28.736 where: short stacking energy: -17.024 Base-Backbone interact. energy: 0.444 local terms energy: -80.401584 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: 0.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -93.320012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.320012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.320012 (E_RNA) where: Base-Base interactions energy: -27.944 where: short stacking energy: -27.287 Base-Backbone interact. energy: -0.229 local terms energy: -65.146803 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -65.721442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.721442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.721442 (E_RNA) where: Base-Base interactions energy: -7.811 where: short stacking energy: -7.811 Base-Backbone interact. energy: -1.406 local terms energy: -56.504147 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: 11.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -306.378445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.378445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.378445 (E_RNA) where: Base-Base interactions energy: -208.575 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.368 local terms energy: -97.434968 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -286.085350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.085350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.085350 (E_RNA) where: Base-Base interactions energy: -180.360 where: short stacking energy: -103.762 Base-Backbone interact. energy: -0.047 local terms energy: -105.677830 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -13.549 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: 6 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -256.257526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.257526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.257526 (E_RNA) where: Base-Base interactions energy: -160.065 where: short stacking energy: -78.639 Base-Backbone interact. energy: 1.965 local terms energy: -98.157379 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -16.164 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: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -203.829076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.829076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.829076 (E_RNA) where: Base-Base interactions energy: -127.554 where: short stacking energy: -57.827 Base-Backbone interact. energy: -0.607 local terms energy: -75.668438 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -235.520194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.520194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.520194 (E_RNA) where: Base-Base interactions energy: -139.928 where: short stacking energy: -68.908 Base-Backbone interact. energy: -0.584 local terms energy: -95.007872 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -19.244 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: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -112.998108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.998108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.998108 (E_RNA) where: Base-Base interactions energy: -51.144 where: short stacking energy: -33.242 Base-Backbone interact. energy: 0.853 local terms energy: -62.706900 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -76.982744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.982744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.982744 (E_RNA) where: Base-Base interactions energy: -20.118 where: short stacking energy: -19.467 Base-Backbone interact. energy: -0.677 local terms energy: -56.187625 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -8.993 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: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -87.933643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.933643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.933643 (E_RNA) where: Base-Base interactions energy: -26.586 where: short stacking energy: -24.232 Base-Backbone interact. energy: -0.178 local terms energy: -61.170002 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: 3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -314.694932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.694932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.694932 (E_RNA) where: Base-Base interactions energy: -208.160 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.157 local terms energy: -106.378610 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -29.532 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: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -273.553045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.553045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.553045 (E_RNA) where: Base-Base interactions energy: -169.613 where: short stacking energy: -85.287 Base-Backbone interact. energy: -0.024 local terms energy: -103.916168 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -15.156 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: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -259.055341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.055341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.055341 (E_RNA) where: Base-Base interactions energy: -161.700 where: short stacking energy: -72.518 Base-Backbone interact. energy: -0.756 local terms energy: -96.599788 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -252.337953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.337953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.337953 (E_RNA) where: Base-Base interactions energy: -165.374 where: short stacking energy: -71.190 Base-Backbone interact. energy: -0.043 local terms energy: -86.921090 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -19.060 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: 2 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -205.662859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.662859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.662859 (E_RNA) where: Base-Base interactions energy: -126.126 where: short stacking energy: -67.230 Base-Backbone interact. energy: -0.124 local terms energy: -79.412923 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -98.922129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.922129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.922129 (E_RNA) where: Base-Base interactions energy: -33.535 where: short stacking energy: -23.626 Base-Backbone interact. energy: -0.858 local terms energy: -64.528697 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: 1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -98.693852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.693852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.693852 (E_RNA) where: Base-Base interactions energy: -47.079 where: short stacking energy: -27.256 Base-Backbone interact. energy: 2.296 local terms energy: -53.911108 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: 0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -89.060100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.060100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.060100 (E_RNA) where: Base-Base interactions energy: -24.155 where: short stacking energy: -23.466 Base-Backbone interact. energy: -0.010 local terms energy: -64.895579 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: 0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -325.405147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.405147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.405147 (E_RNA) where: Base-Base interactions energy: -216.530 where: short stacking energy: -103.394 Base-Backbone interact. energy: -0.962 local terms energy: -107.913038 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -247.058614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.058614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.058614 (E_RNA) where: Base-Base interactions energy: -156.126 where: short stacking energy: -68.732 Base-Backbone interact. energy: -0.283 local terms energy: -90.650457 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -246.608324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.608324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.608324 (E_RNA) where: Base-Base interactions energy: -169.748 where: short stacking energy: -62.711 Base-Backbone interact. energy: -0.125 local terms energy: -76.735293 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -15.114 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: 6 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -245.781385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.781385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.781385 (E_RNA) where: Base-Base interactions energy: -158.253 where: short stacking energy: -62.874 Base-Backbone interact. energy: -0.128 local terms energy: -87.400448 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -189.505326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.505326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.505326 (E_RNA) where: Base-Base interactions energy: -119.810 where: short stacking energy: -48.748 Base-Backbone interact. energy: 0.911 local terms energy: -70.606227 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -98.263229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.263229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.263229 (E_RNA) where: Base-Base interactions energy: -29.872 where: short stacking energy: -29.872 Base-Backbone interact. energy: -0.445 local terms energy: -67.946256 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -7.236 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: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -129.172362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.172362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.172362 (E_RNA) where: Base-Base interactions energy: -62.095 where: short stacking energy: -36.859 Base-Backbone interact. energy: -0.296 local terms energy: -66.781442 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -7.670 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: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -97.027282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.027282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.027282 (E_RNA) where: Base-Base interactions energy: -45.198 where: short stacking energy: -33.101 Base-Backbone interact. energy: 0.399 local terms energy: -52.228672 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -8.912 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: 0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -313.263495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.263495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.263495 (E_RNA) where: Base-Base interactions energy: -206.034 where: short stacking energy: -97.066 Base-Backbone interact. energy: -0.159 local terms energy: -107.070548 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -29.008 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: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -261.858240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.858240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.858240 (E_RNA) where: Base-Base interactions energy: -174.175 where: short stacking energy: -68.157 Base-Backbone interact. energy: -0.413 local terms energy: -87.270673 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -260.169051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.169051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.169051 (E_RNA) where: Base-Base interactions energy: -166.972 where: short stacking energy: -75.734 Base-Backbone interact. energy: -0.035 local terms energy: -93.161842 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -26.041 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: 6 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -245.594570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.594570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.594570 (E_RNA) where: Base-Base interactions energy: -158.049 where: short stacking energy: -69.606 Base-Backbone interact. energy: -0.268 local terms energy: -87.278155 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -217.358360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.358360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.358360 (E_RNA) where: Base-Base interactions energy: -133.648 where: short stacking energy: -61.217 Base-Backbone interact. energy: -0.526 local terms energy: -83.184665 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -130.308981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.308981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.308981 (E_RNA) where: Base-Base interactions energy: -69.197 where: short stacking energy: -24.940 Base-Backbone interact. energy: 2.756 local terms energy: -63.867755 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: 2.585 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: 4 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -87.216168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.216168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.216168 (E_RNA) where: Base-Base interactions energy: -36.243 where: short stacking energy: -33.297 Base-Backbone interact. energy: -0.199 local terms energy: -50.774270 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -11.285 flat angles P-C4'-P energy: -8.923 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: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -87.993848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.993848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.993848 (E_RNA) where: Base-Base interactions energy: -38.599 where: short stacking energy: -31.801 Base-Backbone interact. energy: 0.372 local terms energy: -49.766437 where: bonds (distance) C4'-P energy: -5.318 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: 3.577 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: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -308.015013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.015013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.015013 (E_RNA) where: Base-Base interactions energy: -204.014 where: short stacking energy: -97.949 Base-Backbone interact. energy: -0.114 local terms energy: -103.886895 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -272.999564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.999564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.999564 (E_RNA) where: Base-Base interactions energy: -177.119 where: short stacking energy: -86.542 Base-Backbone interact. energy: -0.294 local terms energy: -95.586471 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -268.327762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.327762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.327762 (E_RNA) where: Base-Base interactions energy: -170.383 where: short stacking energy: -80.739 Base-Backbone interact. energy: -0.712 local terms energy: -97.232678 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -16.478 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: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -245.560785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.560785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.560785 (E_RNA) where: Base-Base interactions energy: -160.477 where: short stacking energy: -74.431 Base-Backbone interact. energy: -0.191 local terms energy: -84.892766 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -217.834535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.834535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.834535 (E_RNA) where: Base-Base interactions energy: -135.563 where: short stacking energy: -55.879 Base-Backbone interact. energy: 0.324 local terms energy: -82.594932 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -130.834233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.834233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.834233 (E_RNA) where: Base-Base interactions energy: -64.213 where: short stacking energy: -33.981 Base-Backbone interact. energy: -0.122 local terms energy: -66.498639 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -104.072651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.072651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.072651 (E_RNA) where: Base-Base interactions energy: -40.609 where: short stacking energy: -26.203 Base-Backbone interact. energy: -0.126 local terms energy: -63.337600 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -2.306 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -82.205480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.205480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.205480 (E_RNA) where: Base-Base interactions energy: -22.493 where: short stacking energy: -18.875 Base-Backbone interact. energy: 0.096 local terms energy: -59.807922 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: 7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -296.170490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.170490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.170490 (E_RNA) where: Base-Base interactions energy: -191.956 where: short stacking energy: -93.148 Base-Backbone interact. energy: -0.040 local terms energy: -104.174290 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -33.049 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: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -272.056438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.056438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.056438 (E_RNA) where: Base-Base interactions energy: -166.924 where: short stacking energy: -72.697 Base-Backbone interact. energy: -0.076 local terms energy: -105.056784 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -22.656 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: 3 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -259.838801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.838801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.838801 (E_RNA) where: Base-Base interactions energy: -162.866 where: short stacking energy: -77.543 Base-Backbone interact. energy: -0.005 local terms energy: -96.968444 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -252.933025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.933025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.933025 (E_RNA) where: Base-Base interactions energy: -164.304 where: short stacking energy: -70.545 Base-Backbone interact. energy: -0.378 local terms energy: -88.251743 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -18.702 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: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -183.481379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.481379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.481379 (E_RNA) where: Base-Base interactions energy: -114.498 where: short stacking energy: -46.233 Base-Backbone interact. energy: -0.455 local terms energy: -68.528287 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -2.028 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: 5 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -145.181742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.181742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.181742 (E_RNA) where: Base-Base interactions energy: -79.119 where: short stacking energy: -40.267 Base-Backbone interact. energy: -0.420 local terms energy: -65.642813 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -92.062613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.062613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.062613 (E_RNA) where: Base-Base interactions energy: -28.812 where: short stacking energy: -28.812 Base-Backbone interact. energy: -0.352 local terms energy: -62.899265 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -92.575820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.575820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.575820 (E_RNA) where: Base-Base interactions energy: -33.392 where: short stacking energy: -22.426 Base-Backbone interact. energy: 0.728 local terms energy: -59.912081 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: 0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -274.047375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.047375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.047375 (E_RNA) where: Base-Base interactions energy: -179.622 where: short stacking energy: -81.602 Base-Backbone interact. energy: -0.142 local terms energy: -94.283034 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -21.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -277.318798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.318798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.318798 (E_RNA) where: Base-Base interactions energy: -184.896 where: short stacking energy: -84.419 Base-Backbone interact. energy: 0.073 local terms energy: -92.495816 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -261.015700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.015700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.015700 (E_RNA) where: Base-Base interactions energy: -171.899 where: short stacking energy: -84.219 Base-Backbone interact. energy: -0.168 local terms energy: -88.948823 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -255.362363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.362363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.362363 (E_RNA) where: Base-Base interactions energy: -166.430 where: short stacking energy: -74.755 Base-Backbone interact. energy: -0.238 local terms energy: -88.694317 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -193.200066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.200066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.200066 (E_RNA) where: Base-Base interactions energy: -124.049 where: short stacking energy: -57.630 Base-Backbone interact. energy: 2.072 local terms energy: -71.222916 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -173.074250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.074250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.074250 (E_RNA) where: Base-Base interactions energy: -91.640 where: short stacking energy: -45.006 Base-Backbone interact. energy: -0.630 local terms energy: -80.804080 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -6.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -76.356990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.356990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.356990 (E_RNA) where: Base-Base interactions energy: -22.625 where: short stacking energy: -12.230 Base-Backbone interact. energy: 0.220 local terms energy: -53.951913 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: 10.287 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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -83.509412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.509412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.509412 (E_RNA) where: Base-Base interactions energy: -22.431 where: short stacking energy: -20.757 Base-Backbone interact. energy: -0.282 local terms energy: -60.796261 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: 1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -279.227366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.227366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.227366 (E_RNA) where: Base-Base interactions energy: -184.353 where: short stacking energy: -84.119 Base-Backbone interact. energy: -0.660 local terms energy: -94.214581 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -276.797907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.797907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.797907 (E_RNA) where: Base-Base interactions energy: -176.876 where: short stacking energy: -87.427 Base-Backbone interact. energy: -0.153 local terms energy: -99.768378 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -279.262117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.262117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.262117 (E_RNA) where: Base-Base interactions energy: -187.030 where: short stacking energy: -80.166 Base-Backbone interact. energy: -0.171 local terms energy: -92.061424 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -260.043264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.043264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.043264 (E_RNA) where: Base-Base interactions energy: -164.125 where: short stacking energy: -89.332 Base-Backbone interact. energy: -0.171 local terms energy: -95.747495 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -23.314 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: 151 Temperature: 1.157143 Total energy: -195.006330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.006330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.006330 (E_RNA) where: Base-Base interactions energy: -125.545 where: short stacking energy: -49.996 Base-Backbone interact. energy: -0.472 local terms energy: -68.990097 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -154.399999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.399999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.399999 (E_RNA) where: Base-Base interactions energy: -80.528 where: short stacking energy: -29.200 Base-Backbone interact. energy: 1.107 local terms energy: -74.979437 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -9.909 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: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -86.720882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.720882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.720882 (E_RNA) where: Base-Base interactions energy: -26.000 where: short stacking energy: -17.451 Base-Backbone interact. energy: 0.627 local terms energy: -61.348104 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: 0.645 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: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -86.492298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.492298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.492298 (E_RNA) where: Base-Base interactions energy: -18.938 where: short stacking energy: -18.938 Base-Backbone interact. energy: 1.007 local terms energy: -68.561194 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -278.626358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.626358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.626358 (E_RNA) where: Base-Base interactions energy: -178.595 where: short stacking energy: -84.624 Base-Backbone interact. energy: -0.105 local terms energy: -99.925792 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -288.597910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.597910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.597910 (E_RNA) where: Base-Base interactions energy: -194.230 where: short stacking energy: -90.521 Base-Backbone interact. energy: -0.234 local terms energy: -94.133831 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -22.243 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: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -277.105472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.105472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.105472 (E_RNA) where: Base-Base interactions energy: -172.392 where: short stacking energy: -86.037 Base-Backbone interact. energy: -0.616 local terms energy: -104.097285 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -241.706815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.706815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.706815 (E_RNA) where: Base-Base interactions energy: -155.540 where: short stacking energy: -70.990 Base-Backbone interact. energy: -0.099 local terms energy: -86.067720 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -195.633942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.633942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.633942 (E_RNA) where: Base-Base interactions energy: -118.368 where: short stacking energy: -45.027 Base-Backbone interact. energy: -2.175 local terms energy: -75.090184 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -120.405292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.405292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.405292 (E_RNA) where: Base-Base interactions energy: -56.557 where: short stacking energy: -29.634 Base-Backbone interact. energy: -0.436 local terms energy: -63.412468 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: 3.987 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: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -77.901006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.901006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.901006 (E_RNA) where: Base-Base interactions energy: -22.275 where: short stacking energy: -21.797 Base-Backbone interact. energy: -0.420 local terms energy: -55.205331 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: 8.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -90.747803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.747803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.747803 (E_RNA) where: Base-Base interactions energy: -41.161 where: short stacking energy: -25.354 Base-Backbone interact. energy: 0.302 local terms energy: -49.889138 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: 6.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -288.838617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.838617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.838617 (E_RNA) where: Base-Base interactions energy: -182.454 where: short stacking energy: -92.785 Base-Backbone interact. energy: -0.231 local terms energy: -106.153472 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -278.721045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.721045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.721045 (E_RNA) where: Base-Base interactions energy: -178.162 where: short stacking energy: -87.413 Base-Backbone interact. energy: -0.102 local terms energy: -100.457090 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -23.699 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: 8 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -267.577444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.577444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.577444 (E_RNA) where: Base-Base interactions energy: -168.006 where: short stacking energy: -77.474 Base-Backbone interact. energy: -0.252 local terms energy: -99.319402 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -18.198 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: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -225.898885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.898885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.898885 (E_RNA) where: Base-Base interactions energy: -141.892 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.233 local terms energy: -83.774166 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -19.053 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: 2 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -212.173933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.173933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.173933 (E_RNA) where: Base-Base interactions energy: -124.485 where: short stacking energy: -66.932 Base-Backbone interact. energy: -1.138 local terms energy: -86.550935 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -150.892179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.892179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.892179 (E_RNA) where: Base-Base interactions energy: -80.302 where: short stacking energy: -34.396 Base-Backbone interact. energy: 0.290 local terms energy: -70.879219 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -10.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -102.027969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.027969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.027969 (E_RNA) where: Base-Base interactions energy: -45.445 where: short stacking energy: -27.382 Base-Backbone interact. energy: -1.090 local terms energy: -55.493135 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: 6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -74.557044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.557044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.557044 (E_RNA) where: Base-Base interactions energy: -26.529 where: short stacking energy: -14.417 Base-Backbone interact. energy: -1.141 local terms energy: -46.887524 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: 8.459 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: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -288.751882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.751882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.751882 (E_RNA) where: Base-Base interactions energy: -189.216 where: short stacking energy: -97.670 Base-Backbone interact. energy: -0.100 local terms energy: -99.435363 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -270.168541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.168541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.168541 (E_RNA) where: Base-Base interactions energy: -170.383 where: short stacking energy: -72.461 Base-Backbone interact. energy: -0.426 local terms energy: -99.359408 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -277.311682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.311682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.311682 (E_RNA) where: Base-Base interactions energy: -181.318 where: short stacking energy: -79.508 Base-Backbone interact. energy: -0.762 local terms energy: -95.231094 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -230.898359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.898359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.898359 (E_RNA) where: Base-Base interactions energy: -142.144 where: short stacking energy: -70.644 Base-Backbone interact. energy: -0.107 local terms energy: -88.647422 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -13.302 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: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -202.566597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.566597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.566597 (E_RNA) where: Base-Base interactions energy: -124.054 where: short stacking energy: -66.070 Base-Backbone interact. energy: 3.610 local terms energy: -82.122148 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -171.909650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.909650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.909650 (E_RNA) where: Base-Base interactions energy: -95.400 where: short stacking energy: -54.093 Base-Backbone interact. energy: -0.092 local terms energy: -76.417750 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -12.437 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: 4 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -88.125009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.125009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.125009 (E_RNA) where: Base-Base interactions energy: -35.572 where: short stacking energy: -22.896 Base-Backbone interact. energy: -0.258 local terms energy: -52.294604 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -3.101 tors. eta vs tors. theta energy: 5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -83.845384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.845384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.845384 (E_RNA) where: Base-Base interactions energy: -20.300 where: short stacking energy: -19.012 Base-Backbone interact. energy: -0.259 local terms energy: -63.286123 where: bonds (distance) C4'-P energy: -9.742 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: 1.612 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: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -279.440343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.440343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.440343 (E_RNA) where: Base-Base interactions energy: -176.952 where: short stacking energy: -91.147 Base-Backbone interact. energy: -0.292 local terms energy: -102.196393 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -290.933438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.933438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.933438 (E_RNA) where: Base-Base interactions energy: -193.971 where: short stacking energy: -87.709 Base-Backbone interact. energy: -0.629 local terms energy: -96.333435 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -275.571858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.571858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.571858 (E_RNA) where: Base-Base interactions energy: -172.527 where: short stacking energy: -83.362 Base-Backbone interact. energy: 3.865 local terms energy: -106.910197 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -14.483 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: 6 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -227.370846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.370846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.370846 (E_RNA) where: Base-Base interactions energy: -141.166 where: short stacking energy: -60.931 Base-Backbone interact. energy: -0.218 local terms energy: -85.986664 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -198.739239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.739239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.739239 (E_RNA) where: Base-Base interactions energy: -130.350 where: short stacking energy: -46.826 Base-Backbone interact. energy: -0.567 local terms energy: -67.822354 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -8.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -144.382177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.382177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.382177 (E_RNA) where: Base-Base interactions energy: -84.340 where: short stacking energy: -42.642 Base-Backbone interact. energy: 0.577 local terms energy: -60.619225 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -109.827336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.827336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.827336 (E_RNA) where: Base-Base interactions energy: -51.737 where: short stacking energy: -35.322 Base-Backbone interact. energy: 1.033 local terms energy: -59.123202 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -12.146 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -1.914 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: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -90.161646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.161646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.161646 (E_RNA) where: Base-Base interactions energy: -29.178 where: short stacking energy: -23.178 Base-Backbone interact. energy: -0.392 local terms energy: -60.591050 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -11.946 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: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -290.994376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.994376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.994376 (E_RNA) where: Base-Base interactions energy: -188.486 where: short stacking energy: -96.907 Base-Backbone interact. energy: -0.019 local terms energy: -102.489203 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -287.745553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.745553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.745553 (E_RNA) where: Base-Base interactions energy: -191.676 where: short stacking energy: -93.150 Base-Backbone interact. energy: -0.409 local terms energy: -95.660437 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -272.675585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.675585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.675585 (E_RNA) where: Base-Base interactions energy: -184.003 where: short stacking energy: -81.438 Base-Backbone interact. energy: -0.920 local terms energy: -87.753253 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -232.023201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.023201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.023201 (E_RNA) where: Base-Base interactions energy: -155.300 where: short stacking energy: -71.962 Base-Backbone interact. energy: -0.212 local terms energy: -76.511269 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -9.930 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: 156 Temperature: 1.157143 Total energy: -202.976103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.976103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.976103 (E_RNA) where: Base-Base interactions energy: -118.813 where: short stacking energy: -54.017 Base-Backbone interact. energy: -0.493 local terms energy: -83.669989 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -128.438421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.438421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.438421 (E_RNA) where: Base-Base interactions energy: -60.441 where: short stacking energy: -26.650 Base-Backbone interact. energy: -0.868 local terms energy: -67.129523 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -9.290 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -90.570892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.570892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.570892 (E_RNA) where: Base-Base interactions energy: -36.444 where: short stacking energy: -27.208 Base-Backbone interact. energy: 0.561 local terms energy: -54.688570 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: 5.374 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: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -86.910090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.910090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.910090 (E_RNA) where: Base-Base interactions energy: -27.214 where: short stacking energy: -26.843 Base-Backbone interact. energy: -0.189 local terms energy: -59.506837 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -290.612098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.612098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.612098 (E_RNA) where: Base-Base interactions energy: -187.717 where: short stacking energy: -96.025 Base-Backbone interact. energy: -0.052 local terms energy: -102.842845 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -270.258062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.258062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.258062 (E_RNA) where: Base-Base interactions energy: -177.660 where: short stacking energy: -76.157 Base-Backbone interact. energy: -0.212 local terms energy: -92.386029 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -18.326 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: 7 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -274.068583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.068583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.068583 (E_RNA) where: Base-Base interactions energy: -179.574 where: short stacking energy: -79.362 Base-Backbone interact. energy: -0.048 local terms energy: -94.446969 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -243.975324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.975324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.975324 (E_RNA) where: Base-Base interactions energy: -160.456 where: short stacking energy: -62.564 Base-Backbone interact. energy: -0.336 local terms energy: -83.183786 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -212.298281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.298281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.298281 (E_RNA) where: Base-Base interactions energy: -139.833 where: short stacking energy: -59.183 Base-Backbone interact. energy: 2.454 local terms energy: -74.918608 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -108.949993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.949993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.949993 (E_RNA) where: Base-Base interactions energy: -47.541 where: short stacking energy: -35.956 Base-Backbone interact. energy: -0.169 local terms energy: -61.239830 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -130.129158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.129158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.129158 (E_RNA) where: Base-Base interactions energy: -72.689 where: short stacking energy: -32.881 Base-Backbone interact. energy: -0.660 local terms energy: -56.780175 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -10.449 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: 0.330 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: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -90.046819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.046819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.046819 (E_RNA) where: Base-Base interactions energy: -27.296 where: short stacking energy: -26.241 Base-Backbone interact. energy: 1.032 local terms energy: -63.783084 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -292.194053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.194053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.194053 (E_RNA) where: Base-Base interactions energy: -186.684 where: short stacking energy: -101.896 Base-Backbone interact. energy: -0.482 local terms energy: -105.027746 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -26.685 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: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -263.772364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.772364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.772364 (E_RNA) where: Base-Base interactions energy: -171.983 where: short stacking energy: -82.324 Base-Backbone interact. energy: -0.084 local terms energy: -91.704695 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -250.054793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.054793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.054793 (E_RNA) where: Base-Base interactions energy: -160.377 where: short stacking energy: -67.304 Base-Backbone interact. energy: -0.523 local terms energy: -89.154482 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -224.095800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.095800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.095800 (E_RNA) where: Base-Base interactions energy: -144.824 where: short stacking energy: -65.753 Base-Backbone interact. energy: -0.681 local terms energy: -78.590419 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -13.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -221.910101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.910101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.910101 (E_RNA) where: Base-Base interactions energy: -142.634 where: short stacking energy: -58.027 Base-Backbone interact. energy: 1.109 local terms energy: -80.385170 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -13.067 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: 4 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -109.151762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.151762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.151762 (E_RNA) where: Base-Base interactions energy: -46.056 where: short stacking energy: -41.029 Base-Backbone interact. energy: 0.094 local terms energy: -63.189669 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -130.709490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.709490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.709490 (E_RNA) where: Base-Base interactions energy: -64.648 where: short stacking energy: -36.218 Base-Backbone interact. energy: -0.192 local terms energy: -65.869390 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: 0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -85.091475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.091475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.091475 (E_RNA) where: Base-Base interactions energy: -30.711 where: short stacking energy: -20.291 Base-Backbone interact. energy: -0.467 local terms energy: -53.913737 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: 1.198 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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -289.704123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.704123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.704123 (E_RNA) where: Base-Base interactions energy: -183.055 where: short stacking energy: -88.855 Base-Backbone interact. energy: -0.009 local terms energy: -106.640576 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -28.197 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: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -253.208173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.208173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.208173 (E_RNA) where: Base-Base interactions energy: -161.981 where: short stacking energy: -72.039 Base-Backbone interact. energy: -0.530 local terms energy: -90.697147 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -244.915734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.915734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.915734 (E_RNA) where: Base-Base interactions energy: -155.063 where: short stacking energy: -65.773 Base-Backbone interact. energy: 0.187 local terms energy: -90.040363 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -16.599 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: 6 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -223.252998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.252998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.252998 (E_RNA) where: Base-Base interactions energy: -150.317 where: short stacking energy: -64.233 Base-Backbone interact. energy: -0.283 local terms energy: -72.652895 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -10.753 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: 2 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -182.713622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.713622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.713622 (E_RNA) where: Base-Base interactions energy: -120.777 where: short stacking energy: -51.675 Base-Backbone interact. energy: -0.453 local terms energy: -61.483782 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -4.801 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: 5 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -138.527305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.527305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.527305 (E_RNA) where: Base-Base interactions energy: -65.337 where: short stacking energy: -33.897 Base-Backbone interact. energy: -0.171 local terms energy: -73.019057 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -10.260 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: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -100.839783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.839783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.839783 (E_RNA) where: Base-Base interactions energy: -39.078 where: short stacking energy: -37.650 Base-Backbone interact. energy: -0.258 local terms energy: -61.503524 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -11.862 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: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -82.774916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.774916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.774916 (E_RNA) where: Base-Base interactions energy: -21.839 where: short stacking energy: -21.760 Base-Backbone interact. energy: -0.429 local terms energy: -60.507243 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: 2.461 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: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -269.326745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.326745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.326745 (E_RNA) where: Base-Base interactions energy: -184.651 where: short stacking energy: -81.673 Base-Backbone interact. energy: 0.934 local terms energy: -85.609658 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -17.141 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: 3 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -275.265150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.265150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.265150 (E_RNA) where: Base-Base interactions energy: -176.924 where: short stacking energy: -95.087 Base-Backbone interact. energy: -0.498 local terms energy: -97.843238 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -257.993117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.993117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.993117 (E_RNA) where: Base-Base interactions energy: -159.269 where: short stacking energy: -76.025 Base-Backbone interact. energy: -0.751 local terms energy: -97.973732 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -14.253 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: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -242.146588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.146588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.146588 (E_RNA) where: Base-Base interactions energy: -157.489 where: short stacking energy: -68.310 Base-Backbone interact. energy: -0.381 local terms energy: -84.276652 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -209.523270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.523270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.523270 (E_RNA) where: Base-Base interactions energy: -132.433 where: short stacking energy: -60.407 Base-Backbone interact. energy: 1.622 local terms energy: -78.712774 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -9.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -124.268833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.268833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.268833 (E_RNA) where: Base-Base interactions energy: -64.849 where: short stacking energy: -31.238 Base-Backbone interact. energy: 1.884 local terms energy: -61.303636 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -97.539877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.539877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.539877 (E_RNA) where: Base-Base interactions energy: -33.028 where: short stacking energy: -31.679 Base-Backbone interact. energy: 1.183 local terms energy: -65.695114 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -11.956 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: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -85.243522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.243522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.243522 (E_RNA) where: Base-Base interactions energy: -29.757 where: short stacking energy: -23.195 Base-Backbone interact. energy: -0.417 local terms energy: -55.069627 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -9.743 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -273.144237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.144237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.144237 (E_RNA) where: Base-Base interactions energy: -181.515 where: short stacking energy: -65.301 Base-Backbone interact. energy: 0.747 local terms energy: -92.376448 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -17.352 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: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -279.357784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.357784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.357784 (E_RNA) where: Base-Base interactions energy: -181.566 where: short stacking energy: -99.177 Base-Backbone interact. energy: -0.008 local terms energy: -97.783934 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -260.698327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.698327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.698327 (E_RNA) where: Base-Base interactions energy: -165.414 where: short stacking energy: -80.440 Base-Backbone interact. energy: -0.106 local terms energy: -95.178082 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -24.483 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: 8 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -255.354167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.354167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.354167 (E_RNA) where: Base-Base interactions energy: -166.863 where: short stacking energy: -75.501 Base-Backbone interact. energy: -0.407 local terms energy: -88.083602 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -25.196 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: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -214.103315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.103315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.103315 (E_RNA) where: Base-Base interactions energy: -132.742 where: short stacking energy: -45.780 Base-Backbone interact. energy: 0.957 local terms energy: -82.318243 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -107.344837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.344837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.344837 (E_RNA) where: Base-Base interactions energy: -41.826 where: short stacking energy: -34.768 Base-Backbone interact. energy: -0.173 local terms energy: -65.345193 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: 5.536 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: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -154.552923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.552923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.552923 (E_RNA) where: Base-Base interactions energy: -83.531 where: short stacking energy: -33.596 Base-Backbone interact. energy: -0.298 local terms energy: -70.724198 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -3.766 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: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -90.373783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.373783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.373783 (E_RNA) where: Base-Base interactions energy: -30.535 where: short stacking energy: -30.535 Base-Backbone interact. energy: 1.444 local terms energy: -61.283034 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -3.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -273.104417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.104417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.104417 (E_RNA) where: Base-Base interactions energy: -184.990 where: short stacking energy: -63.846 Base-Backbone interact. energy: -0.141 local terms energy: -87.973364 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -270.259817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.259817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.259817 (E_RNA) where: Base-Base interactions energy: -174.347 where: short stacking energy: -82.886 Base-Backbone interact. energy: -0.528 local terms energy: -95.385497 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -22.706 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: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -272.580753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.580753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.580753 (E_RNA) where: Base-Base interactions energy: -165.613 where: short stacking energy: -87.745 Base-Backbone interact. energy: -0.102 local terms energy: -106.865945 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -252.550281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.550281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.550281 (E_RNA) where: Base-Base interactions energy: -157.003 where: short stacking energy: -74.274 Base-Backbone interact. energy: -0.555 local terms energy: -94.992586 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -208.320651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.320651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.320651 (E_RNA) where: Base-Base interactions energy: -123.963 where: short stacking energy: -50.519 Base-Backbone interact. energy: -0.495 local terms energy: -83.862580 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -95.422301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.422301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.422301 (E_RNA) where: Base-Base interactions energy: -36.023 where: short stacking energy: -23.233 Base-Backbone interact. energy: -0.459 local terms energy: -58.940243 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: 7.622 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: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -103.195566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.195566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.195566 (E_RNA) where: Base-Base interactions energy: -41.683 where: short stacking energy: -35.750 Base-Backbone interact. energy: -0.223 local terms energy: -61.289652 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -4.792 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -6.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -116.988247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.988247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.988247 (E_RNA) where: Base-Base interactions energy: -58.277 where: short stacking energy: -24.436 Base-Backbone interact. energy: -0.083 local terms energy: -58.628317 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: 3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -269.542879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.542879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.542879 (E_RNA) where: Base-Base interactions energy: -180.576 where: short stacking energy: -65.522 Base-Backbone interact. energy: -1.432 local terms energy: -87.534896 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -11.500 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: 3 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -287.891751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.891751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.891751 (E_RNA) where: Base-Base interactions energy: -176.075 where: short stacking energy: -98.534 Base-Backbone interact. energy: 0.300 local terms energy: -112.117207 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -27.907 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: 6 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -253.864495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.864495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.864495 (E_RNA) where: Base-Base interactions energy: -173.854 where: short stacking energy: -79.579 Base-Backbone interact. energy: -0.168 local terms energy: -79.842644 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -240.609624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.609624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.609624 (E_RNA) where: Base-Base interactions energy: -159.364 where: short stacking energy: -66.411 Base-Backbone interact. energy: -0.485 local terms energy: -80.760420 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -217.657085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.657085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.657085 (E_RNA) where: Base-Base interactions energy: -136.929 where: short stacking energy: -52.898 Base-Backbone interact. energy: -0.751 local terms energy: -79.976931 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -10.856 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: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -110.680029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.680029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.680029 (E_RNA) where: Base-Base interactions energy: -40.069 where: short stacking energy: -40.069 Base-Backbone interact. energy: -0.300 local terms energy: -70.310270 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -92.899936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.899936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.899936 (E_RNA) where: Base-Base interactions energy: -28.478 where: short stacking energy: -25.995 Base-Backbone interact. energy: 0.321 local terms energy: -64.742814 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -16.155 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: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -106.393999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.393999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.393999 (E_RNA) where: Base-Base interactions energy: -48.158 where: short stacking energy: -27.264 Base-Backbone interact. energy: 1.068 local terms energy: -59.304687 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: 1.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -287.541208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.541208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.541208 (E_RNA) where: Base-Base interactions energy: -179.925 where: short stacking energy: -91.628 Base-Backbone interact. energy: -0.059 local terms energy: -107.557302 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -277.209359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.209359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.209359 (E_RNA) where: Base-Base interactions energy: -186.708 where: short stacking energy: -62.472 Base-Backbone interact. energy: -0.997 local terms energy: -89.504367 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -251.669025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.669025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.669025 (E_RNA) where: Base-Base interactions energy: -158.666 where: short stacking energy: -69.319 Base-Backbone interact. energy: -1.658 local terms energy: -91.345213 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -15.945 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: 6 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -238.256802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.256802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.256802 (E_RNA) where: Base-Base interactions energy: -159.419 where: short stacking energy: -70.703 Base-Backbone interact. energy: 0.938 local terms energy: -79.775352 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -13.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -225.001109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.001109 (E_RNA) where: Base-Base interactions energy: -136.596 where: short stacking energy: -56.097 Base-Backbone interact. energy: -0.416 local terms energy: -87.989251 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -10.819 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: 1 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -98.057142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.057142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.057142 (E_RNA) where: Base-Base interactions energy: -35.794 where: short stacking energy: -20.926 Base-Backbone interact. energy: 2.676 local terms energy: -64.939651 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -120.048382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.048382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.048382 (E_RNA) where: Base-Base interactions energy: -55.951 where: short stacking energy: -31.635 Base-Backbone interact. energy: -0.884 local terms energy: -63.214256 where: bonds (distance) C4'-P energy: -8.817 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: 0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -87.565366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.565366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.565366 (E_RNA) where: Base-Base interactions energy: -26.083 where: short stacking energy: -26.083 Base-Backbone interact. energy: -0.222 local terms energy: -61.260610 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -13.221 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: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -282.996629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.996629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.996629 (E_RNA) where: Base-Base interactions energy: -174.645 where: short stacking energy: -90.513 Base-Backbone interact. energy: -0.005 local terms energy: -108.346968 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -31.484 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: 7 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -264.726013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.726013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.726013 (E_RNA) where: Base-Base interactions energy: -177.722 where: short stacking energy: -66.922 Base-Backbone interact. energy: 0.225 local terms energy: -87.228844 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -268.343228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.343228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.343228 (E_RNA) where: Base-Base interactions energy: -159.876 where: short stacking energy: -75.145 Base-Backbone interact. energy: -0.032 local terms energy: -108.434904 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -17.764 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: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -232.230017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.230017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.230017 (E_RNA) where: Base-Base interactions energy: -153.167 where: short stacking energy: -66.058 Base-Backbone interact. energy: 0.706 local terms energy: -79.769132 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -213.919706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.919706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.919706 (E_RNA) where: Base-Base interactions energy: -129.979 where: short stacking energy: -49.147 Base-Backbone interact. energy: -0.188 local terms energy: -83.752808 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -122.122916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.122916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.122916 (E_RNA) where: Base-Base interactions energy: -65.016 where: short stacking energy: -37.677 Base-Backbone interact. energy: 0.296 local terms energy: -57.403675 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -3.030 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: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -152.254294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.254294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.254294 (E_RNA) where: Base-Base interactions energy: -69.710 where: short stacking energy: -41.669 Base-Backbone interact. energy: -0.126 local terms energy: -82.418178 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -86.984055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.984055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.984055 (E_RNA) where: Base-Base interactions energy: -32.362 where: short stacking energy: -29.037 Base-Backbone interact. energy: -0.230 local terms energy: -54.392477 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: 1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -283.268554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.268554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.268554 (E_RNA) where: Base-Base interactions energy: -172.966 where: short stacking energy: -96.460 Base-Backbone interact. energy: -0.129 local terms energy: -110.173851 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -274.216761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.216761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.216761 (E_RNA) where: Base-Base interactions energy: -182.795 where: short stacking energy: -78.837 Base-Backbone interact. energy: -0.023 local terms energy: -91.398003 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -19.141 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: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -266.771164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.771164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.771164 (E_RNA) where: Base-Base interactions energy: -172.444 where: short stacking energy: -74.747 Base-Backbone interact. energy: 0.050 local terms energy: -94.377181 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -237.883921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.883921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.883921 (E_RNA) where: Base-Base interactions energy: -150.475 where: short stacking energy: -62.629 Base-Backbone interact. energy: -0.926 local terms energy: -86.482933 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -9.558 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: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -208.946432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.946432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.946432 (E_RNA) where: Base-Base interactions energy: -125.726 where: short stacking energy: -52.132 Base-Backbone interact. energy: -0.576 local terms energy: -82.644037 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -10.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -140.758387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.758387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.758387 (E_RNA) where: Base-Base interactions energy: -76.682 where: short stacking energy: -45.113 Base-Backbone interact. energy: -0.109 local terms energy: -63.967036 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -92.344799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.344799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.344799 (E_RNA) where: Base-Base interactions energy: -30.036 where: short stacking energy: -22.188 Base-Backbone interact. energy: -0.228 local terms energy: -62.080965 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: 0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -77.550068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.550068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.550068 (E_RNA) where: Base-Base interactions energy: -16.382 where: short stacking energy: -15.427 Base-Backbone interact. energy: 1.783 local terms energy: -62.951798 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -10.813 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -289.871199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.871199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.871199 (E_RNA) where: Base-Base interactions energy: -180.331 where: short stacking energy: -103.636 Base-Backbone interact. energy: -0.199 local terms energy: -109.341046 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -32.676 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: 7 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -288.390225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.390225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.390225 (E_RNA) where: Base-Base interactions energy: -192.118 where: short stacking energy: -77.751 Base-Backbone interact. energy: -0.028 local terms energy: -96.244134 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -264.078608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.078608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.078608 (E_RNA) where: Base-Base interactions energy: -173.746 where: short stacking energy: -75.595 Base-Backbone interact. energy: -0.272 local terms energy: -90.059952 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -17.693 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: 6 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -242.245913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.245913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.245913 (E_RNA) where: Base-Base interactions energy: -151.154 where: short stacking energy: -75.587 Base-Backbone interact. energy: -0.249 local terms energy: -90.842780 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -16.396 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: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -222.650075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.650075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.650075 (E_RNA) where: Base-Base interactions energy: -143.318 where: short stacking energy: -61.249 Base-Backbone interact. energy: 2.207 local terms energy: -81.539045 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -15.746 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: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -135.739327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.739327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.739327 (E_RNA) where: Base-Base interactions energy: -65.148 where: short stacking energy: -35.543 Base-Backbone interact. energy: 1.888 local terms energy: -72.479748 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -12.341 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: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -96.489794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.489794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.489794 (E_RNA) where: Base-Base interactions energy: -30.816 where: short stacking energy: -28.717 Base-Backbone interact. energy: -0.157 local terms energy: -65.516857 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: 1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -75.762733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.762733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.762733 (E_RNA) where: Base-Base interactions energy: -18.898 where: short stacking energy: -16.819 Base-Backbone interact. energy: -1.340 local terms energy: -55.524625 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: 5.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -285.580105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.580105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.580105 (E_RNA) where: Base-Base interactions energy: -192.328 where: short stacking energy: -85.137 Base-Backbone interact. energy: 1.162 local terms energy: -94.413987 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -283.860688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.860688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.860688 (E_RNA) where: Base-Base interactions energy: -180.131 where: short stacking energy: -104.269 Base-Backbone interact. energy: 0.752 local terms energy: -104.480918 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -265.655372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.655372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.655372 (E_RNA) where: Base-Base interactions energy: -177.326 where: short stacking energy: -83.907 Base-Backbone interact. energy: 1.176 local terms energy: -89.504787 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -14.171 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: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -241.372785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.372785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.372785 (E_RNA) where: Base-Base interactions energy: -157.268 where: short stacking energy: -70.284 Base-Backbone interact. energy: -0.901 local terms energy: -83.204223 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -239.683415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.683415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.683415 (E_RNA) where: Base-Base interactions energy: -148.139 where: short stacking energy: -66.109 Base-Backbone interact. energy: -0.349 local terms energy: -91.195017 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -17.403 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: 168 Temperature: 1.221429 Total energy: -141.012758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.012758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.012758 (E_RNA) where: Base-Base interactions energy: -68.040 where: short stacking energy: -36.358 Base-Backbone interact. energy: -0.290 local terms energy: -72.682382 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -7.452 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -90.155906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.155906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.155906 (E_RNA) where: Base-Base interactions energy: -27.474 where: short stacking energy: -25.946 Base-Backbone interact. energy: -0.296 local terms energy: -62.385664 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -88.997636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.997636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.997636 (E_RNA) where: Base-Base interactions energy: -29.180 where: short stacking energy: -25.366 Base-Backbone interact. energy: -0.806 local terms energy: -59.011584 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -5.660 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -299.903628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.903628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.903628 (E_RNA) where: Base-Base interactions energy: -200.532 where: short stacking energy: -91.722 Base-Backbone interact. energy: 0.296 local terms energy: -99.668139 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -277.473948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.473948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.473948 (E_RNA) where: Base-Base interactions energy: -172.243 where: short stacking energy: -95.602 Base-Backbone interact. energy: -0.098 local terms energy: -105.132313 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -256.274727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.274727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.274727 (E_RNA) where: Base-Base interactions energy: -161.793 where: short stacking energy: -70.345 Base-Backbone interact. energy: -0.140 local terms energy: -94.341342 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -251.380210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.380210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.380210 (E_RNA) where: Base-Base interactions energy: -162.431 where: short stacking energy: -67.499 Base-Backbone interact. energy: -1.282 local terms energy: -87.666981 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -13.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -229.312674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.312674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.312674 (E_RNA) where: Base-Base interactions energy: -147.588 where: short stacking energy: -58.656 Base-Backbone interact. energy: 0.829 local terms energy: -82.553359 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -20.388 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: 5 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -136.206668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.206668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.206668 (E_RNA) where: Base-Base interactions energy: -75.378 where: short stacking energy: -38.756 Base-Backbone interact. energy: 1.595 local terms energy: -62.423459 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -12.073 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: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -105.683244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.683244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.683244 (E_RNA) where: Base-Base interactions energy: -36.043 where: short stacking energy: -35.310 Base-Backbone interact. energy: -0.206 local terms energy: -69.434654 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -82.973566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.973566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.973566 (E_RNA) where: Base-Base interactions energy: -27.286 where: short stacking energy: -20.278 Base-Backbone interact. energy: 2.236 local terms energy: -57.923385 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -8.327 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: 2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -298.543327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.543327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.543327 (E_RNA) where: Base-Base interactions energy: -202.546 where: short stacking energy: -89.356 Base-Backbone interact. energy: 1.672 local terms energy: -97.669541 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -9.863 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: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -285.250331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.250331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.250331 (E_RNA) where: Base-Base interactions energy: -182.140 where: short stacking energy: -102.069 Base-Backbone interact. energy: -0.013 local terms energy: -103.097644 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -13.881 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: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -252.040350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.040350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.040350 (E_RNA) where: Base-Base interactions energy: -161.541 where: short stacking energy: -67.204 Base-Backbone interact. energy: -0.414 local terms energy: -90.085720 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -18.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -232.910192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.910192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.910192 (E_RNA) where: Base-Base interactions energy: -141.464 where: short stacking energy: -67.119 Base-Backbone interact. energy: -0.018 local terms energy: -91.427942 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -226.706624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.706624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.706624 (E_RNA) where: Base-Base interactions energy: -146.842 where: short stacking energy: -61.261 Base-Backbone interact. energy: -0.148 local terms energy: -79.716004 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -14.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -128.205429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.205429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.205429 (E_RNA) where: Base-Base interactions energy: -67.628 where: short stacking energy: -36.023 Base-Backbone interact. energy: 3.692 local terms energy: -64.269490 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -96.313847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.313847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.313847 (E_RNA) where: Base-Base interactions energy: -33.394 where: short stacking energy: -27.966 Base-Backbone interact. energy: -0.418 local terms energy: -62.501633 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -72.501687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.501687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.501687 (E_RNA) where: Base-Base interactions energy: -28.291 where: short stacking energy: -19.635 Base-Backbone interact. energy: 0.337 local terms energy: -44.548179 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -9.157 flat angles P-C4'-P energy: -3.150 tors. eta vs tors. theta energy: 5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -293.841695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.841695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.841695 (E_RNA) where: Base-Base interactions energy: -200.529 where: short stacking energy: -85.331 Base-Backbone interact. energy: -0.127 local terms energy: -93.185445 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -285.489584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.489584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.489584 (E_RNA) where: Base-Base interactions energy: -174.495 where: short stacking energy: -89.522 Base-Backbone interact. energy: -0.110 local terms energy: -110.884068 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -26.980 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: 8 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -255.510171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.510171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.510171 (E_RNA) where: Base-Base interactions energy: -155.634 where: short stacking energy: -69.579 Base-Backbone interact. energy: -0.609 local terms energy: -99.267398 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -222.564900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.564900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.564900 (E_RNA) where: Base-Base interactions energy: -137.521 where: short stacking energy: -61.252 Base-Backbone interact. energy: -0.220 local terms energy: -84.823261 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -225.305219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.305219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.305219 (E_RNA) where: Base-Base interactions energy: -139.353 where: short stacking energy: -57.985 Base-Backbone interact. energy: -0.404 local terms energy: -85.548458 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -17.133 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: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -132.997502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.997502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.997502 (E_RNA) where: Base-Base interactions energy: -64.083 where: short stacking energy: -36.974 Base-Backbone interact. energy: -0.285 local terms energy: -68.629682 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -11.020 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: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -87.424648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.424648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.424648 (E_RNA) where: Base-Base interactions energy: -20.369 where: short stacking energy: -20.369 Base-Backbone interact. energy: -0.137 local terms energy: -66.918463 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -101.944930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.944930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.944930 (E_RNA) where: Base-Base interactions energy: -31.415 where: short stacking energy: -29.387 Base-Backbone interact. energy: -0.703 local terms energy: -69.827284 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -13.453 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: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -303.312859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.312859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.312859 (E_RNA) where: Base-Base interactions energy: -205.980 where: short stacking energy: -89.156 Base-Backbone interact. energy: 0.178 local terms energy: -97.510870 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -291.897124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.897124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.897124 (E_RNA) where: Base-Base interactions energy: -181.168 where: short stacking energy: -88.725 Base-Backbone interact. energy: -0.188 local terms energy: -110.540942 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -255.668239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.668239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.668239 (E_RNA) where: Base-Base interactions energy: -164.729 where: short stacking energy: -71.092 Base-Backbone interact. energy: -0.556 local terms energy: -90.383534 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -205.875681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.875681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.875681 (E_RNA) where: Base-Base interactions energy: -128.630 where: short stacking energy: -55.064 Base-Backbone interact. energy: -0.155 local terms energy: -77.090558 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -10.494 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: 2 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -212.170281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.170281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.170281 (E_RNA) where: Base-Base interactions energy: -131.234 where: short stacking energy: -64.088 Base-Backbone interact. energy: -0.256 local terms energy: -80.679513 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -12.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -144.475502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.475502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.475502 (E_RNA) where: Base-Base interactions energy: -75.620 where: short stacking energy: -37.199 Base-Backbone interact. energy: 0.534 local terms energy: -69.389777 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -13.748 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: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -91.204998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.204998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.204998 (E_RNA) where: Base-Base interactions energy: -27.376 where: short stacking energy: -26.076 Base-Backbone interact. energy: -0.733 local terms energy: -63.095426 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -1.856 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: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -77.538455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.538455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.538455 (E_RNA) where: Base-Base interactions energy: -16.453 where: short stacking energy: -16.444 Base-Backbone interact. energy: 0.869 local terms energy: -61.954776 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -294.334506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.334506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.334506 (E_RNA) where: Base-Base interactions energy: -192.695 where: short stacking energy: -85.755 Base-Backbone interact. energy: 0.758 local terms energy: -102.397991 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -269.243972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.243972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.243972 (E_RNA) where: Base-Base interactions energy: -168.568 where: short stacking energy: -90.021 Base-Backbone interact. energy: -0.125 local terms energy: -100.551096 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -10.813 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: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -242.341149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.341149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.341149 (E_RNA) where: Base-Base interactions energy: -152.484 where: short stacking energy: -72.205 Base-Backbone interact. energy: -0.434 local terms energy: -89.423106 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -211.034459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.034459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.034459 (E_RNA) where: Base-Base interactions energy: -128.951 where: short stacking energy: -58.134 Base-Backbone interact. energy: -0.702 local terms energy: -81.381026 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -221.810444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.810444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.810444 (E_RNA) where: Base-Base interactions energy: -136.497 where: short stacking energy: -60.618 Base-Backbone interact. energy: -0.657 local terms energy: -84.656715 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -155.804599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.804599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.804599 (E_RNA) where: Base-Base interactions energy: -86.023 where: short stacking energy: -32.601 Base-Backbone interact. energy: -1.562 local terms energy: -68.219451 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -91.695606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.695606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.695606 (E_RNA) where: Base-Base interactions energy: -25.637 where: short stacking energy: -23.929 Base-Backbone interact. energy: -0.367 local terms energy: -65.691710 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -0.359 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: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -84.855652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.855652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.855652 (E_RNA) where: Base-Base interactions energy: -28.055 where: short stacking energy: -28.055 Base-Backbone interact. energy: -0.452 local terms energy: -56.348010 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: 5.331 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: 174 Temperature: 0.900000 Total energy: -302.189540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.189540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.189540 (E_RNA) where: Base-Base interactions energy: -210.234 where: short stacking energy: -92.423 Base-Backbone interact. energy: -1.383 local terms energy: -90.572575 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -264.027210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.027210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.027210 (E_RNA) where: Base-Base interactions energy: -173.615 where: short stacking energy: -85.763 Base-Backbone interact. energy: -0.197 local terms energy: -90.215081 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -260.855483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.855483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.855483 (E_RNA) where: Base-Base interactions energy: -164.885 where: short stacking energy: -78.004 Base-Backbone interact. energy: 0.323 local terms energy: -96.293240 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -196.120981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.120981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.120981 (E_RNA) where: Base-Base interactions energy: -116.757 where: short stacking energy: -53.574 Base-Backbone interact. energy: -0.234 local terms energy: -79.129874 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -240.404719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.404719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.404719 (E_RNA) where: Base-Base interactions energy: -153.159 where: short stacking energy: -67.889 Base-Backbone interact. energy: -0.264 local terms energy: -86.981960 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -150.744938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.744938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.744938 (E_RNA) where: Base-Base interactions energy: -82.567 where: short stacking energy: -53.647 Base-Backbone interact. energy: -0.142 local terms energy: -68.035567 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -11.539 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: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -98.748958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.748958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.748958 (E_RNA) where: Base-Base interactions energy: -33.460 where: short stacking energy: -22.985 Base-Backbone interact. energy: -0.569 local terms energy: -64.719930 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -10.298 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -118.921184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.921184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.921184 (E_RNA) where: Base-Base interactions energy: -62.763 where: short stacking energy: -45.024 Base-Backbone interact. energy: -0.205 local terms energy: -55.952784 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -297.563551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.563551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.563551 (E_RNA) where: Base-Base interactions energy: -196.424 where: short stacking energy: -84.396 Base-Backbone interact. energy: 0.155 local terms energy: -101.294599 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -271.686404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.686404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.686404 (E_RNA) where: Base-Base interactions energy: -173.483 where: short stacking energy: -75.492 Base-Backbone interact. energy: -1.133 local terms energy: -97.070383 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -271.802797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.802797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.802797 (E_RNA) where: Base-Base interactions energy: -175.779 where: short stacking energy: -90.733 Base-Backbone interact. energy: -0.242 local terms energy: -95.782466 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -13.251 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: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -255.182334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.182334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.182334 (E_RNA) where: Base-Base interactions energy: -161.767 where: short stacking energy: -81.817 Base-Backbone interact. energy: -0.173 local terms energy: -93.242773 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -195.089073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.089073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.089073 (E_RNA) where: Base-Base interactions energy: -119.726 where: short stacking energy: -37.848 Base-Backbone interact. energy: -0.351 local terms energy: -75.012533 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -148.922895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.922895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.922895 (E_RNA) where: Base-Base interactions energy: -98.038 where: short stacking energy: -46.527 Base-Backbone interact. energy: 1.291 local terms energy: -52.175724 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -4.621 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: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -71.083655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.083655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.083655 (E_RNA) where: Base-Base interactions energy: -19.083 where: short stacking energy: -16.764 Base-Backbone interact. energy: -0.232 local terms energy: -51.768497 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: 11.162 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: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -138.732905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.732905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.732905 (E_RNA) where: Base-Base interactions energy: -72.157 where: short stacking energy: -40.602 Base-Backbone interact. energy: -0.715 local terms energy: -65.860659 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -8.561 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -303.575370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.575370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.575370 (E_RNA) where: Base-Base interactions energy: -203.109 where: short stacking energy: -85.322 Base-Backbone interact. energy: 0.564 local terms energy: -101.030358 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -275.945702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.945702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.945702 (E_RNA) where: Base-Base interactions energy: -180.074 where: short stacking energy: -75.170 Base-Backbone interact. energy: -0.319 local terms energy: -95.552240 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -254.168475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.168475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.168475 (E_RNA) where: Base-Base interactions energy: -161.754 where: short stacking energy: -76.490 Base-Backbone interact. energy: -0.183 local terms energy: -92.231873 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -260.520773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.520773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.520773 (E_RNA) where: Base-Base interactions energy: -152.182 where: short stacking energy: -82.259 Base-Backbone interact. energy: -0.210 local terms energy: -108.129648 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -14.744 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: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -192.719171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.719171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.719171 (E_RNA) where: Base-Base interactions energy: -113.846 where: short stacking energy: -46.487 Base-Backbone interact. energy: -0.082 local terms energy: -78.791011 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -4.337 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: 176 Temperature: 1.221429 Total energy: -154.231240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.231240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.231240 (E_RNA) where: Base-Base interactions energy: -83.140 where: short stacking energy: -38.423 Base-Backbone interact. energy: -0.611 local terms energy: -70.480577 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -132.185275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.185275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.185275 (E_RNA) where: Base-Base interactions energy: -74.743 where: short stacking energy: -43.261 Base-Backbone interact. energy: -0.118 local terms energy: -57.323817 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: 2.039 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -83.716117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.716117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.716117 (E_RNA) where: Base-Base interactions energy: -23.917 where: short stacking energy: -23.917 Base-Backbone interact. energy: 1.473 local terms energy: -61.272451 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -1.989 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: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -292.099595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.099595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.099595 (E_RNA) where: Base-Base interactions energy: -197.631 where: short stacking energy: -94.308 Base-Backbone interact. energy: -0.227 local terms energy: -94.241781 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -279.842139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.842139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.842139 (E_RNA) where: Base-Base interactions energy: -179.701 where: short stacking energy: -77.402 Base-Backbone interact. energy: -0.478 local terms energy: -99.663238 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -249.862538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.862538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.862538 (E_RNA) where: Base-Base interactions energy: -154.589 where: short stacking energy: -74.558 Base-Backbone interact. energy: -0.231 local terms energy: -95.042721 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -255.209837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.209837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.209837 (E_RNA) where: Base-Base interactions energy: -168.293 where: short stacking energy: -84.381 Base-Backbone interact. energy: 2.244 local terms energy: -89.160930 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -26.269 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: 2 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -188.715500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.715500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.715500 (E_RNA) where: Base-Base interactions energy: -125.526 where: short stacking energy: -49.343 Base-Backbone interact. energy: -0.218 local terms energy: -62.971984 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -8.116 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: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -148.580651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.580651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.580651 (E_RNA) where: Base-Base interactions energy: -68.849 where: short stacking energy: -39.736 Base-Backbone interact. energy: -1.420 local terms energy: -78.311396 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -138.663897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.663897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.663897 (E_RNA) where: Base-Base interactions energy: -65.640 where: short stacking energy: -36.140 Base-Backbone interact. energy: -0.500 local terms energy: -72.524469 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -1.387 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: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -85.085161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.085161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.085161 (E_RNA) where: Base-Base interactions energy: -24.622 where: short stacking energy: -24.622 Base-Backbone interact. energy: -0.309 local terms energy: -60.153738 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: 4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -284.425819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.425819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.425819 (E_RNA) where: Base-Base interactions energy: -183.477 where: short stacking energy: -79.307 Base-Backbone interact. energy: -1.199 local terms energy: -99.749759 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -12.459 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: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -290.495926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.495926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.495926 (E_RNA) where: Base-Base interactions energy: -195.828 where: short stacking energy: -80.688 Base-Backbone interact. energy: 0.838 local terms energy: -95.506088 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -246.887241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.887241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.887241 (E_RNA) where: Base-Base interactions energy: -157.109 where: short stacking energy: -73.120 Base-Backbone interact. energy: -0.089 local terms energy: -89.689139 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -249.395631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.395631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.395631 (E_RNA) where: Base-Base interactions energy: -154.464 where: short stacking energy: -78.961 Base-Backbone interact. energy: 0.091 local terms energy: -95.021904 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -176.579296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.579296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.579296 (E_RNA) where: Base-Base interactions energy: -118.444 where: short stacking energy: -50.321 Base-Backbone interact. energy: -0.271 local terms energy: -57.865123 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -123.687309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.687309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.687309 (E_RNA) where: Base-Base interactions energy: -61.084 where: short stacking energy: -25.869 Base-Backbone interact. energy: 0.069 local terms energy: -62.671806 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: 2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -84.561014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.561014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.561014 (E_RNA) where: Base-Base interactions energy: -33.295 where: short stacking energy: -21.489 Base-Backbone interact. energy: 2.202 local terms energy: -53.468714 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: 5.062 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: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -121.412879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.412879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.412879 (E_RNA) where: Base-Base interactions energy: -66.322 where: short stacking energy: -36.026 Base-Backbone interact. energy: -0.260 local terms energy: -54.831195 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: 3.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -277.371397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.371397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.371397 (E_RNA) where: Base-Base interactions energy: -167.056 where: short stacking energy: -78.148 Base-Backbone interact. energy: -0.099 local terms energy: -110.216288 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -264.490929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.490929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.490929 (E_RNA) where: Base-Base interactions energy: -166.994 where: short stacking energy: -72.802 Base-Backbone interact. energy: -0.413 local terms energy: -97.084017 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -233.610991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.610991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.610991 (E_RNA) where: Base-Base interactions energy: -151.802 where: short stacking energy: -76.213 Base-Backbone interact. energy: 0.030 local terms energy: -81.839118 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -14.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -235.990199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.990199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.990199 (E_RNA) where: Base-Base interactions energy: -155.328 where: short stacking energy: -77.653 Base-Backbone interact. energy: -0.245 local terms energy: -80.417151 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -177.049799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.049799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.049799 (E_RNA) where: Base-Base interactions energy: -105.500 where: short stacking energy: -40.254 Base-Backbone interact. energy: -0.095 local terms energy: -71.454706 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -143.458846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.458846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.458846 (E_RNA) where: Base-Base interactions energy: -72.668 where: short stacking energy: -41.344 Base-Backbone interact. energy: -0.549 local terms energy: -70.241866 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -98.501730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.501730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.501730 (E_RNA) where: Base-Base interactions energy: -41.144 where: short stacking energy: -24.896 Base-Backbone interact. energy: -0.462 local terms energy: -56.895250 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: 4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -141.676292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.676292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.676292 (E_RNA) where: Base-Base interactions energy: -77.850 where: short stacking energy: -38.719 Base-Backbone interact. energy: -0.109 local terms energy: -63.717545 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -7.343 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: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -276.526780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.526780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.526780 (E_RNA) where: Base-Base interactions energy: -179.176 where: short stacking energy: -80.646 Base-Backbone interact. energy: -3.442 local terms energy: -93.909056 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -273.525919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.525919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.525919 (E_RNA) where: Base-Base interactions energy: -182.125 where: short stacking energy: -82.622 Base-Backbone interact. energy: -0.254 local terms energy: -91.146280 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -262.465845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.465845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.465845 (E_RNA) where: Base-Base interactions energy: -167.436 where: short stacking energy: -86.050 Base-Backbone interact. energy: -0.360 local terms energy: -94.669524 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -22.390 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: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -237.842016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.842016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.842016 (E_RNA) where: Base-Base interactions energy: -144.709 where: short stacking energy: -69.656 Base-Backbone interact. energy: -0.234 local terms energy: -92.899220 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -143.091933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.091933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.091933 (E_RNA) where: Base-Base interactions energy: -67.594 where: short stacking energy: -34.359 Base-Backbone interact. energy: -1.018 local terms energy: -74.479550 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -12.698 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: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -157.988519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.988519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.988519 (E_RNA) where: Base-Base interactions energy: -85.592 where: short stacking energy: -33.112 Base-Backbone interact. energy: -0.806 local terms energy: -71.589934 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -9.769 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: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -135.285992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.285992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.285992 (E_RNA) where: Base-Base interactions energy: -75.467 where: short stacking energy: -37.611 Base-Backbone interact. energy: -0.235 local terms energy: -59.584822 where: bonds (distance) C4'-P energy: 0.584 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -5.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -98.023224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.023224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.023224 (E_RNA) where: Base-Base interactions energy: -33.248 where: short stacking energy: -22.644 Base-Backbone interact. energy: 1.863 local terms energy: -66.638564 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -14.037 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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -266.071753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.071753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.071753 (E_RNA) where: Base-Base interactions energy: -172.484 where: short stacking energy: -76.625 Base-Backbone interact. energy: -2.620 local terms energy: -90.968220 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -276.361765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.361765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.361765 (E_RNA) where: Base-Base interactions energy: -180.402 where: short stacking energy: -73.505 Base-Backbone interact. energy: -1.173 local terms energy: -94.786703 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -256.933116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.933116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.933116 (E_RNA) where: Base-Base interactions energy: -175.046 where: short stacking energy: -84.817 Base-Backbone interact. energy: 2.662 local terms energy: -84.549598 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -18.807 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: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -244.769109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.769109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.769109 (E_RNA) where: Base-Base interactions energy: -157.223 where: short stacking energy: -79.855 Base-Backbone interact. energy: -0.066 local terms energy: -87.479761 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -15.009 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: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -144.747220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.747220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.747220 (E_RNA) where: Base-Base interactions energy: -70.653 where: short stacking energy: -40.644 Base-Backbone interact. energy: -0.191 local terms energy: -73.903122 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -6.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -152.212863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.212863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.212863 (E_RNA) where: Base-Base interactions energy: -83.951 where: short stacking energy: -59.317 Base-Backbone interact. energy: -0.294 local terms energy: -67.967924 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -146.382463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.382463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.382463 (E_RNA) where: Base-Base interactions energy: -80.943 where: short stacking energy: -30.582 Base-Backbone interact. energy: -0.261 local terms energy: -65.178363 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: 0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -97.388955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.388955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.388955 (E_RNA) where: Base-Base interactions energy: -35.780 where: short stacking energy: -32.936 Base-Backbone interact. energy: -0.483 local terms energy: -61.126057 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -286.420415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.420415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.420415 (E_RNA) where: Base-Base interactions energy: -188.733 where: short stacking energy: -81.468 Base-Backbone interact. energy: -0.687 local terms energy: -97.001019 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -260.757773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.757773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.757773 (E_RNA) where: Base-Base interactions energy: -162.360 where: short stacking energy: -81.052 Base-Backbone interact. energy: -0.067 local terms energy: -98.330730 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -263.240821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.240821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.240821 (E_RNA) where: Base-Base interactions energy: -161.702 where: short stacking energy: -104.202 Base-Backbone interact. energy: -0.028 local terms energy: -101.511156 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -256.018221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.018221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.018221 (E_RNA) where: Base-Base interactions energy: -153.241 where: short stacking energy: -78.129 Base-Backbone interact. energy: 0.482 local terms energy: -103.259207 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -23.462 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: 4 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -148.889038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.889038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.889038 (E_RNA) where: Base-Base interactions energy: -84.133 where: short stacking energy: -42.118 Base-Backbone interact. energy: -0.750 local terms energy: -64.006007 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -157.073727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.073727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.073727 (E_RNA) where: Base-Base interactions energy: -80.789 where: short stacking energy: -39.933 Base-Backbone interact. energy: -0.125 local terms energy: -76.160547 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -176.260966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.260966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.260966 (E_RNA) where: Base-Base interactions energy: -97.910 where: short stacking energy: -43.478 Base-Backbone interact. energy: -0.234 local terms energy: -78.117044 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -9.302 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: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -96.941819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.941819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.941819 (E_RNA) where: Base-Base interactions energy: -48.700 where: short stacking energy: -21.198 Base-Backbone interact. energy: -0.362 local terms energy: -47.879702 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -10.955 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: 0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -278.604902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.604902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.604902 (E_RNA) where: Base-Base interactions energy: -183.231 where: short stacking energy: -86.430 Base-Backbone interact. energy: 1.159 local terms energy: -96.532902 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -18.673 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: 3 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -272.758396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.758396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.758396 (E_RNA) where: Base-Base interactions energy: -165.521 where: short stacking energy: -94.952 Base-Backbone interact. energy: -0.313 local terms energy: -106.925242 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -256.366143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.366143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.366143 (E_RNA) where: Base-Base interactions energy: -154.683 where: short stacking energy: -65.246 Base-Backbone interact. energy: -0.633 local terms energy: -101.049811 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -238.753143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.753143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.753143 (E_RNA) where: Base-Base interactions energy: -151.845 where: short stacking energy: -71.716 Base-Backbone interact. energy: 0.924 local terms energy: -87.832178 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -154.825134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.825134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.825134 (E_RNA) where: Base-Base interactions energy: -91.376 where: short stacking energy: -48.556 Base-Backbone interact. energy: 0.312 local terms energy: -63.761387 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -128.598203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.598203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.598203 (E_RNA) where: Base-Base interactions energy: -60.531 where: short stacking energy: -35.442 Base-Backbone interact. energy: 0.244 local terms energy: -68.310989 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -10.406 flat angles P-C4'-P energy: -12.072 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: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -161.541773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.541773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.541773 (E_RNA) where: Base-Base interactions energy: -97.207 where: short stacking energy: -42.849 Base-Backbone interact. energy: 0.439 local terms energy: -64.773666 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -77.062919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.062919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.062919 (E_RNA) where: Base-Base interactions energy: -21.374 where: short stacking energy: -13.461 Base-Backbone interact. energy: -1.256 local terms energy: -54.433020 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: 7.308 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: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -266.681056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.681056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.681056 (E_RNA) where: Base-Base interactions energy: -169.095 where: short stacking energy: -98.349 Base-Backbone interact. energy: -0.247 local terms energy: -97.338975 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -276.662758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.662758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.662758 (E_RNA) where: Base-Base interactions energy: -181.168 where: short stacking energy: -77.325 Base-Backbone interact. energy: 0.134 local terms energy: -95.629048 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -19.660 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: 8 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -253.296460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.296460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.296460 (E_RNA) where: Base-Base interactions energy: -156.844 where: short stacking energy: -69.429 Base-Backbone interact. energy: 0.121 local terms energy: -96.573567 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -242.020216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.020216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.020216 (E_RNA) where: Base-Base interactions energy: -154.970 where: short stacking energy: -66.891 Base-Backbone interact. energy: 0.179 local terms energy: -87.229882 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -16.801 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: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -160.745977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.745977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.745977 (E_RNA) where: Base-Base interactions energy: -93.307 where: short stacking energy: -51.610 Base-Backbone interact. energy: -0.291 local terms energy: -67.148031 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -119.315434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.315434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.315434 (E_RNA) where: Base-Base interactions energy: -61.799 where: short stacking energy: -31.060 Base-Backbone interact. energy: -0.228 local terms energy: -57.288125 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: -1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -170.055124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.055124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.055124 (E_RNA) where: Base-Base interactions energy: -110.610 where: short stacking energy: -46.541 Base-Backbone interact. energy: -0.333 local terms energy: -59.112876 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -8.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -81.315944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.315944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.315944 (E_RNA) where: Base-Base interactions energy: -22.105 where: short stacking energy: -22.105 Base-Backbone interact. energy: -0.426 local terms energy: -58.785099 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: 2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -282.751862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.751862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.751862 (E_RNA) where: Base-Base interactions energy: -174.682 where: short stacking energy: -97.939 Base-Backbone interact. energy: 0.778 local terms energy: -108.847645 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -259.660229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.660229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.660229 (E_RNA) where: Base-Base interactions energy: -159.602 where: short stacking energy: -70.869 Base-Backbone interact. energy: -1.083 local terms energy: -98.974833 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -249.826358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.826358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.826358 (E_RNA) where: Base-Base interactions energy: -167.739 where: short stacking energy: -62.135 Base-Backbone interact. energy: -0.273 local terms energy: -81.813807 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -9.182 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: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -256.336299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.336299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.336299 (E_RNA) where: Base-Base interactions energy: -159.875 where: short stacking energy: -73.083 Base-Backbone interact. energy: -0.063 local terms energy: -96.398308 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -17.084 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: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -151.140139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.140139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.140139 (E_RNA) where: Base-Base interactions energy: -85.520 where: short stacking energy: -46.923 Base-Backbone interact. energy: -0.365 local terms energy: -65.255469 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -1.367 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -195.091378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.091378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.091378 (E_RNA) where: Base-Base interactions energy: -133.056 where: short stacking energy: -44.647 Base-Backbone interact. energy: -0.248 local terms energy: -61.787368 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -132.781547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.781547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.781547 (E_RNA) where: Base-Base interactions energy: -55.563 where: short stacking energy: -27.130 Base-Backbone interact. energy: -0.658 local terms energy: -76.559983 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -4.000 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: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -95.070477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.070477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.070477 (E_RNA) where: Base-Base interactions energy: -31.370 where: short stacking energy: -22.710 Base-Backbone interact. energy: 1.381 local terms energy: -65.081498 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: 3.019 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: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -288.311895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.311895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.311895 (E_RNA) where: Base-Base interactions energy: -173.876 where: short stacking energy: -95.148 Base-Backbone interact. energy: -0.002 local terms energy: -114.434281 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -30.323 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: 8 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -262.402970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.402970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.402970 (E_RNA) where: Base-Base interactions energy: -168.758 where: short stacking energy: -72.666 Base-Backbone interact. energy: -0.384 local terms energy: -93.261552 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -249.311010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.311010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.311010 (E_RNA) where: Base-Base interactions energy: -153.026 where: short stacking energy: -74.229 Base-Backbone interact. energy: -0.244 local terms energy: -96.040559 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -242.251662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.251662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.251662 (E_RNA) where: Base-Base interactions energy: -160.246 where: short stacking energy: -60.628 Base-Backbone interact. energy: -0.650 local terms energy: -81.355666 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -14.462 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: 2 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -187.484911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.484911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.484911 (E_RNA) where: Base-Base interactions energy: -107.070 where: short stacking energy: -39.823 Base-Backbone interact. energy: -1.351 local terms energy: -79.064054 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -143.515556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.515556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.515556 (E_RNA) where: Base-Base interactions energy: -73.905 where: short stacking energy: -40.335 Base-Backbone interact. energy: -0.653 local terms energy: -68.957288 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -2.388 tors. eta vs tors. theta energy: -7.881 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: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -107.568044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.568044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.568044 (E_RNA) where: Base-Base interactions energy: -37.501 where: short stacking energy: -25.687 Base-Backbone interact. energy: -0.260 local terms energy: -69.807627 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -86.524999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.524999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.524999 (E_RNA) where: Base-Base interactions energy: -32.350 where: short stacking energy: -27.311 Base-Backbone interact. energy: -0.283 local terms energy: -53.892313 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -8.595 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: 4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -283.775881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.775881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.775881 (E_RNA) where: Base-Base interactions energy: -176.590 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.055 local terms energy: -107.131347 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -256.966230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.966230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.966230 (E_RNA) where: Base-Base interactions energy: -164.711 where: short stacking energy: -66.402 Base-Backbone interact. energy: -0.608 local terms energy: -91.647204 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -260.956884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.956884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.956884 (E_RNA) where: Base-Base interactions energy: -162.896 where: short stacking energy: -80.914 Base-Backbone interact. energy: -0.020 local terms energy: -98.040651 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -14.985 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: 2 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -209.647288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.647288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.647288 (E_RNA) where: Base-Base interactions energy: -130.493 where: short stacking energy: -52.273 Base-Backbone interact. energy: -0.592 local terms energy: -78.562097 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -13.378 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: 7 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -224.028870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.028870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.028870 (E_RNA) where: Base-Base interactions energy: -147.033 where: short stacking energy: -59.559 Base-Backbone interact. energy: 2.628 local terms energy: -79.623676 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -9.449 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: 4 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -136.004633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.004633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.004633 (E_RNA) where: Base-Base interactions energy: -69.953 where: short stacking energy: -37.813 Base-Backbone interact. energy: 0.443 local terms energy: -66.494620 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -4.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -80.631079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.631079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.631079 (E_RNA) where: Base-Base interactions energy: -21.700 where: short stacking energy: -21.700 Base-Backbone interact. energy: -1.026 local terms energy: -57.905210 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -6.956 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: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -70.471789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.471789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.471789 (E_RNA) where: Base-Base interactions energy: -11.572 where: short stacking energy: -9.996 Base-Backbone interact. energy: -1.913 local terms energy: -56.986544 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: 1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -283.213194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.213194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.213194 (E_RNA) where: Base-Base interactions energy: -170.448 where: short stacking energy: -97.642 Base-Backbone interact. energy: -0.008 local terms energy: -112.757777 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -269.590580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.590580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.590580 (E_RNA) where: Base-Base interactions energy: -177.783 where: short stacking energy: -75.441 Base-Backbone interact. energy: -1.196 local terms energy: -90.611738 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -12.931 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: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -255.136273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.136273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.136273 (E_RNA) where: Base-Base interactions energy: -157.799 where: short stacking energy: -76.627 Base-Backbone interact. energy: -0.018 local terms energy: -97.319560 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -202.802512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.802512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.802512 (E_RNA) where: Base-Base interactions energy: -137.404 where: short stacking energy: -46.489 Base-Backbone interact. energy: 3.875 local terms energy: -69.273892 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -239.099867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.099867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.099867 (E_RNA) where: Base-Base interactions energy: -162.049 where: short stacking energy: -79.654 Base-Backbone interact. energy: -0.842 local terms energy: -76.208444 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -140.565099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.565099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.565099 (E_RNA) where: Base-Base interactions energy: -77.067 where: short stacking energy: -39.824 Base-Backbone interact. energy: 0.022 local terms energy: -63.520289 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -11.325 flat angles P-C4'-P energy: -15.647 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: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -91.700613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.700613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.700613 (E_RNA) where: Base-Base interactions energy: -20.416 where: short stacking energy: -18.708 Base-Backbone interact. energy: 1.576 local terms energy: -72.860568 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: 5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -87.010171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.010171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.010171 (E_RNA) where: Base-Base interactions energy: -28.843 where: short stacking energy: -17.285 Base-Backbone interact. energy: -0.386 local terms energy: -57.781370 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -11.825 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: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -285.955103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.955103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.955103 (E_RNA) where: Base-Base interactions energy: -178.432 where: short stacking energy: -94.201 Base-Backbone interact. energy: -0.299 local terms energy: -107.224145 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -262.811394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.811394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.811394 (E_RNA) where: Base-Base interactions energy: -172.425 where: short stacking energy: -72.571 Base-Backbone interact. energy: -0.017 local terms energy: -90.369259 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -16.440 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: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -231.674708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.674708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.674708 (E_RNA) where: Base-Base interactions energy: -148.102 where: short stacking energy: -62.393 Base-Backbone interact. energy: -0.055 local terms energy: -83.517693 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -251.804091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.804091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.804091 (E_RNA) where: Base-Base interactions energy: -154.461 where: short stacking energy: -74.769 Base-Backbone interact. energy: -1.113 local terms energy: -96.230683 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -209.542894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.542894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.542894 (E_RNA) where: Base-Base interactions energy: -140.664 where: short stacking energy: -47.917 Base-Backbone interact. energy: 0.160 local terms energy: -69.038212 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -128.240365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.240365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.240365 (E_RNA) where: Base-Base interactions energy: -63.910 where: short stacking energy: -28.579 Base-Backbone interact. energy: -1.623 local terms energy: -62.707637 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -96.920983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.920983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.920983 (E_RNA) where: Base-Base interactions energy: -32.537 where: short stacking energy: -28.037 Base-Backbone interact. energy: 0.540 local terms energy: -64.924032 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: 3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -107.392948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.392948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.392948 (E_RNA) where: Base-Base interactions energy: -49.981 where: short stacking energy: -18.281 Base-Backbone interact. energy: 1.121 local terms energy: -58.533018 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -13.754 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: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -289.911137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.911137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.911137 (E_RNA) where: Base-Base interactions energy: -187.315 where: short stacking energy: -100.481 Base-Backbone interact. energy: -0.204 local terms energy: -102.392147 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -247.919026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.919026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.919026 (E_RNA) where: Base-Base interactions energy: -164.661 where: short stacking energy: -64.243 Base-Backbone interact. energy: -2.393 local terms energy: -80.865094 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -233.059654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.059654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.059654 (E_RNA) where: Base-Base interactions energy: -147.324 where: short stacking energy: -65.944 Base-Backbone interact. energy: -1.302 local terms energy: -84.434192 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -13.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -238.319845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.319845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.319845 (E_RNA) where: Base-Base interactions energy: -155.050 where: short stacking energy: -61.506 Base-Backbone interact. energy: -0.127 local terms energy: -83.142798 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -11.601 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: 2 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -219.043674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.043674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.043674 (E_RNA) where: Base-Base interactions energy: -139.634 where: short stacking energy: -60.342 Base-Backbone interact. energy: -1.807 local terms energy: -77.602361 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -17.275 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: 190 Temperature: 1.221429 Total energy: -139.133132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.133132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.133132 (E_RNA) where: Base-Base interactions energy: -65.203 where: short stacking energy: -35.462 Base-Backbone interact. energy: -1.127 local terms energy: -72.803518 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -105.864282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.864282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.864282 (E_RNA) where: Base-Base interactions energy: -40.773 where: short stacking energy: -31.267 Base-Backbone interact. energy: -0.092 local terms energy: -64.999735 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -84.143701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.143701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.143701 (E_RNA) where: Base-Base interactions energy: -30.588 where: short stacking energy: -18.220 Base-Backbone interact. energy: 0.730 local terms energy: -54.285796 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: 4.092 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: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -280.244703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.244703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.244703 (E_RNA) where: Base-Base interactions energy: -172.290 where: short stacking energy: -96.690 Base-Backbone interact. energy: -2.257 local terms energy: -105.696882 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -238.505299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.505299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.505299 (E_RNA) where: Base-Base interactions energy: -155.740 where: short stacking energy: -72.250 Base-Backbone interact. energy: -0.285 local terms energy: -82.480582 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -11.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -244.001050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.001050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.001050 (E_RNA) where: Base-Base interactions energy: -163.943 where: short stacking energy: -72.187 Base-Backbone interact. energy: 0.024 local terms energy: -80.082713 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -12.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -244.834014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.834014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.834014 (E_RNA) where: Base-Base interactions energy: -164.978 where: short stacking energy: -77.499 Base-Backbone interact. energy: -0.253 local terms energy: -79.603118 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -208.539518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.539518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.539518 (E_RNA) where: Base-Base interactions energy: -126.090 where: short stacking energy: -56.254 Base-Backbone interact. energy: -0.435 local terms energy: -82.014949 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -15.443 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -145.951313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.951313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.951313 (E_RNA) where: Base-Base interactions energy: -74.711 where: short stacking energy: -42.184 Base-Backbone interact. energy: 1.700 local terms energy: -72.940237 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -100.815053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.815053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.815053 (E_RNA) where: Base-Base interactions energy: -32.353 where: short stacking energy: -29.230 Base-Backbone interact. energy: -0.934 local terms energy: -67.528213 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: 0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -82.080692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.080692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.080692 (E_RNA) where: Base-Base interactions energy: -33.318 where: short stacking energy: -16.314 Base-Backbone interact. energy: 0.408 local terms energy: -49.170353 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: 11.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -285.526416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.526416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.526416 (E_RNA) where: Base-Base interactions energy: -179.512 where: short stacking energy: -89.732 Base-Backbone interact. energy: -0.012 local terms energy: -106.002816 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -14.989 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: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -225.231311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.231311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.231311 (E_RNA) where: Base-Base interactions energy: -134.810 where: short stacking energy: -53.491 Base-Backbone interact. energy: -0.745 local terms energy: -89.676445 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -243.587174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.587174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.587174 (E_RNA) where: Base-Base interactions energy: -157.227 where: short stacking energy: -72.548 Base-Backbone interact. energy: -0.035 local terms energy: -86.325943 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -247.408325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.408325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.408325 (E_RNA) where: Base-Base interactions energy: -158.565 where: short stacking energy: -74.119 Base-Backbone interact. energy: -0.144 local terms energy: -88.698967 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -18.133 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: 192 Temperature: 1.157143 Total energy: -199.258920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.258920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.258920 (E_RNA) where: Base-Base interactions energy: -117.267 where: short stacking energy: -50.010 Base-Backbone interact. energy: -0.498 local terms energy: -81.493297 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -137.093576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.093576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.093576 (E_RNA) where: Base-Base interactions energy: -77.816 where: short stacking energy: -46.654 Base-Backbone interact. energy: -0.180 local terms energy: -59.097523 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -0.251 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -102.403065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.403065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.403065 (E_RNA) where: Base-Base interactions energy: -34.874 where: short stacking energy: -32.416 Base-Backbone interact. energy: -0.942 local terms energy: -66.586981 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: 3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -70.038056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.038056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.038056 (E_RNA) where: Base-Base interactions energy: -23.102 where: short stacking energy: -20.086 Base-Backbone interact. energy: -0.305 local terms energy: -46.630948 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: 11.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -278.631051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.631051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.631051 (E_RNA) where: Base-Base interactions energy: -173.275 where: short stacking energy: -91.393 Base-Backbone interact. energy: -0.323 local terms energy: -105.032361 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -15.314 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: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -264.025098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.025098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.025098 (E_RNA) where: Base-Base interactions energy: -169.398 where: short stacking energy: -74.940 Base-Backbone interact. energy: -0.951 local terms energy: -93.676538 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -228.365631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.365631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.365631 (E_RNA) where: Base-Base interactions energy: -152.757 where: short stacking energy: -61.768 Base-Backbone interact. energy: -0.141 local terms energy: -75.467266 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -205.614892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.614892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.614892 (E_RNA) where: Base-Base interactions energy: -122.348 where: short stacking energy: -54.809 Base-Backbone interact. energy: 0.137 local terms energy: -83.403895 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -10.021 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: 6 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -239.767657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.767657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.767657 (E_RNA) where: Base-Base interactions energy: -155.569 where: short stacking energy: -71.884 Base-Backbone interact. energy: -0.067 local terms energy: -84.132109 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -4.170 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -99.260712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.260712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.260712 (E_RNA) where: Base-Base interactions energy: -30.392 where: short stacking energy: -30.392 Base-Backbone interact. energy: -0.063 local terms energy: -68.805188 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -11.749 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: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -121.724094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.724094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.724094 (E_RNA) where: Base-Base interactions energy: -52.166 where: short stacking energy: -31.181 Base-Backbone interact. energy: -0.214 local terms energy: -69.343787 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: 1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -86.126898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.126898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.126898 (E_RNA) where: Base-Base interactions energy: -29.050 where: short stacking energy: -18.135 Base-Backbone interact. energy: -0.335 local terms energy: -56.741955 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: 3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -276.569153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.569153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.569153 (E_RNA) where: Base-Base interactions energy: -176.809 where: short stacking energy: -81.869 Base-Backbone interact. energy: -0.010 local terms energy: -99.750142 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -287.060787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.060787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.060787 (E_RNA) where: Base-Base interactions energy: -177.265 where: short stacking energy: -97.742 Base-Backbone interact. energy: -2.196 local terms energy: -107.599783 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -208.677596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.677596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.677596 (E_RNA) where: Base-Base interactions energy: -128.203 where: short stacking energy: -52.051 Base-Backbone interact. energy: -1.835 local terms energy: -78.639823 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -228.580659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.580659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.580659 (E_RNA) where: Base-Base interactions energy: -138.355 where: short stacking energy: -58.462 Base-Backbone interact. energy: -0.469 local terms energy: -89.757368 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -18.470 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: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -223.510248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.510248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.510248 (E_RNA) where: Base-Base interactions energy: -140.947 where: short stacking energy: -62.475 Base-Backbone interact. energy: -0.090 local terms energy: -82.473961 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -102.908899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.908899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.908899 (E_RNA) where: Base-Base interactions energy: -36.589 where: short stacking energy: -32.510 Base-Backbone interact. energy: -0.062 local terms energy: -66.257857 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -129.929910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.929910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.929910 (E_RNA) where: Base-Base interactions energy: -70.440 where: short stacking energy: -33.297 Base-Backbone interact. energy: -0.270 local terms energy: -59.220597 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: 3.170 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: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -76.503319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.503319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.503319 (E_RNA) where: Base-Base interactions energy: -23.828 where: short stacking energy: -22.895 Base-Backbone interact. energy: -0.306 local terms energy: -52.369446 where: bonds (distance) C4'-P energy: -10.663 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: 2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -278.899158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.899158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.899158 (E_RNA) where: Base-Base interactions energy: -177.699 where: short stacking energy: -88.252 Base-Backbone interact. energy: -0.756 local terms energy: -100.444800 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -22.219 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: 3 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -267.468753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.468753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.468753 (E_RNA) where: Base-Base interactions energy: -163.944 where: short stacking energy: -84.064 Base-Backbone interact. energy: 0.925 local terms energy: -104.449409 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -222.174420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.174420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.174420 (E_RNA) where: Base-Base interactions energy: -141.933 where: short stacking energy: -54.488 Base-Backbone interact. energy: -1.426 local terms energy: -78.815756 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -5.812 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: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -240.892051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.892051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.892051 (E_RNA) where: Base-Base interactions energy: -155.717 where: short stacking energy: -62.646 Base-Backbone interact. energy: 0.863 local terms energy: -86.037830 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -230.247291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.247291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.247291 (E_RNA) where: Base-Base interactions energy: -149.118 where: short stacking energy: -65.399 Base-Backbone interact. energy: -0.195 local terms energy: -80.934903 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -138.286802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.286802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.286802 (E_RNA) where: Base-Base interactions energy: -65.263 where: short stacking energy: -36.681 Base-Backbone interact. energy: -0.704 local terms energy: -72.318940 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -13.545 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: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -85.915926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.915926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.915926 (E_RNA) where: Base-Base interactions energy: -29.786 where: short stacking energy: -23.741 Base-Backbone interact. energy: -0.051 local terms energy: -56.079712 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -7.934 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: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -76.788384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.788384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.788384 (E_RNA) where: Base-Base interactions energy: -29.193 where: short stacking energy: -29.241 Base-Backbone interact. energy: 0.250 local terms energy: -47.845531 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: 7.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -274.920621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.920621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.920621 (E_RNA) where: Base-Base interactions energy: -178.385 where: short stacking energy: -84.351 Base-Backbone interact. energy: 0.039 local terms energy: -96.574760 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -16.200 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -275.232520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.232520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.232520 (E_RNA) where: Base-Base interactions energy: -175.883 where: short stacking energy: -93.056 Base-Backbone interact. energy: -0.001 local terms energy: -99.348276 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -222.869779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.869779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.869779 (E_RNA) where: Base-Base interactions energy: -151.391 where: short stacking energy: -60.939 Base-Backbone interact. energy: 2.240 local terms energy: -73.718655 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -5.053 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -243.814889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.814889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.814889 (E_RNA) where: Base-Base interactions energy: -153.594 where: short stacking energy: -69.076 Base-Backbone interact. energy: 0.370 local terms energy: -90.590707 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -190.745107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.745107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.745107 (E_RNA) where: Base-Base interactions energy: -118.443 where: short stacking energy: -51.845 Base-Backbone interact. energy: -0.254 local terms energy: -72.048130 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -13.692 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: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -115.211112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.211112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.211112 (E_RNA) where: Base-Base interactions energy: -62.701 where: short stacking energy: -34.121 Base-Backbone interact. energy: 0.974 local terms energy: -53.484335 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: 6.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -94.043333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.043333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.043333 (E_RNA) where: Base-Base interactions energy: -39.747 where: short stacking energy: -30.137 Base-Backbone interact. energy: 2.383 local terms energy: -56.679079 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: 2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -100.966754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.966754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.966754 (E_RNA) where: Base-Base interactions energy: -40.449 where: short stacking energy: -36.979 Base-Backbone interact. energy: -0.289 local terms energy: -60.228195 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -11.099 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: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -275.432256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.432256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.432256 (E_RNA) where: Base-Base interactions energy: -164.864 where: short stacking energy: -76.999 Base-Backbone interact. energy: -0.270 local terms energy: -110.297583 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -24.235 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: 3 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -272.464926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.464926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.464926 (E_RNA) where: Base-Base interactions energy: -164.889 where: short stacking energy: -91.974 Base-Backbone interact. energy: -0.229 local terms energy: -107.346411 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -230.904492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.904492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.904492 (E_RNA) where: Base-Base interactions energy: -155.067 where: short stacking energy: -68.482 Base-Backbone interact. energy: 0.518 local terms energy: -76.355510 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -248.394791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.394791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.394791 (E_RNA) where: Base-Base interactions energy: -153.895 where: short stacking energy: -68.369 Base-Backbone interact. energy: -0.071 local terms energy: -94.428459 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -203.166743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.166743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.166743 (E_RNA) where: Base-Base interactions energy: -123.829 where: short stacking energy: -61.071 Base-Backbone interact. energy: -0.374 local terms energy: -78.963769 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -109.592694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.592694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.592694 (E_RNA) where: Base-Base interactions energy: -48.522 where: short stacking energy: -39.559 Base-Backbone interact. energy: -0.817 local terms energy: -60.254172 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -89.961250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.961250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.961250 (E_RNA) where: Base-Base interactions energy: -34.765 where: short stacking energy: -27.100 Base-Backbone interact. energy: 0.600 local terms energy: -55.796722 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: 1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -78.866751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.866751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.866751 (E_RNA) where: Base-Base interactions energy: -16.098 where: short stacking energy: -16.098 Base-Backbone interact. energy: 0.078 local terms energy: -62.846273 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: 3.877 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: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -271.495914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.495914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.495914 (E_RNA) where: Base-Base interactions energy: -170.866 where: short stacking energy: -88.471 Base-Backbone interact. energy: -0.156 local terms energy: -100.473239 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -266.112688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.112688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.112688 (E_RNA) where: Base-Base interactions energy: -170.794 where: short stacking energy: -84.521 Base-Backbone interact. energy: 0.046 local terms energy: -95.364960 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -242.398560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.398560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.398560 (E_RNA) where: Base-Base interactions energy: -155.171 where: short stacking energy: -73.634 Base-Backbone interact. energy: -0.090 local terms energy: -87.137886 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -8.534 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: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -224.752671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.752671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.752671 (E_RNA) where: Base-Base interactions energy: -144.356 where: short stacking energy: -52.748 Base-Backbone interact. energy: -0.219 local terms energy: -80.177229 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -12.665 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: 2 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -172.680643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.680643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.680643 (E_RNA) where: Base-Base interactions energy: -113.115 where: short stacking energy: -53.597 Base-Backbone interact. energy: 0.131 local terms energy: -59.696208 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -9.962 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -108.180420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.180420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.180420 (E_RNA) where: Base-Base interactions energy: -51.083 where: short stacking energy: -29.498 Base-Backbone interact. energy: -0.325 local terms energy: -56.772442 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: 8.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -102.815355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.815355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.815355 (E_RNA) where: Base-Base interactions energy: -36.758 where: short stacking energy: -36.313 Base-Backbone interact. energy: -0.142 local terms energy: -65.915435 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -90.181324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.181324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.181324 (E_RNA) where: Base-Base interactions energy: -32.370 where: short stacking energy: -29.111 Base-Backbone interact. energy: -0.126 local terms energy: -57.686172 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -4.478 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: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -281.501979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.501979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.501979 (E_RNA) where: Base-Base interactions energy: -176.666 where: short stacking energy: -86.752 Base-Backbone interact. energy: -0.171 local terms energy: -104.665386 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -22.113 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: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -255.980734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.980734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.980734 (E_RNA) where: Base-Base interactions energy: -160.198 where: short stacking energy: -74.853 Base-Backbone interact. energy: 0.001 local terms energy: -95.783498 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -235.659153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.659153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.659153 (E_RNA) where: Base-Base interactions energy: -148.839 where: short stacking energy: -60.887 Base-Backbone interact. energy: -0.954 local terms energy: -85.866072 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -236.679024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.679024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.679024 (E_RNA) where: Base-Base interactions energy: -155.326 where: short stacking energy: -56.330 Base-Backbone interact. energy: 2.402 local terms energy: -83.755408 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -183.620092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.620092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.620092 (E_RNA) where: Base-Base interactions energy: -111.972 where: short stacking energy: -43.627 Base-Backbone interact. energy: -0.689 local terms energy: -70.959224 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -90.728467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.728467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.728467 (E_RNA) where: Base-Base interactions energy: -23.514 where: short stacking energy: -16.184 Base-Backbone interact. energy: -0.376 local terms energy: -66.838642 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: 3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -88.057792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.057792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.057792 (E_RNA) where: Base-Base interactions energy: -37.960 where: short stacking energy: -33.231 Base-Backbone interact. energy: -0.323 local terms energy: -49.774753 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -8.658 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -88.416800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.416800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.416800 (E_RNA) where: Base-Base interactions energy: -22.356 where: short stacking energy: -19.187 Base-Backbone interact. energy: -0.307 local terms energy: -65.753429 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: 2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -285.393444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393444 (E_RNA) where: Base-Base interactions energy: -182.369 where: short stacking energy: -96.715 Base-Backbone interact. energy: -0.048 local terms energy: -102.975861 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -248.663676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.663676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.663676 (E_RNA) where: Base-Base interactions energy: -154.647 where: short stacking energy: -73.962 Base-Backbone interact. energy: -0.172 local terms energy: -93.844903 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -15.081 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: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -240.757165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.757165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.757165 (E_RNA) where: Base-Base interactions energy: -146.020 where: short stacking energy: -70.882 Base-Backbone interact. energy: 0.903 local terms energy: -95.639945 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -232.056132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.056132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.056132 (E_RNA) where: Base-Base interactions energy: -154.318 where: short stacking energy: -68.581 Base-Backbone interact. energy: 0.849 local terms energy: -78.587479 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -211.085860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.085860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.085860 (E_RNA) where: Base-Base interactions energy: -136.090 where: short stacking energy: -58.603 Base-Backbone interact. energy: -0.013 local terms energy: -74.983135 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -9.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -97.449004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.449004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.449004 (E_RNA) where: Base-Base interactions energy: -36.414 where: short stacking energy: -24.003 Base-Backbone interact. energy: 2.506 local terms energy: -63.540964 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -1.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -92.290137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.290137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.290137 (E_RNA) where: Base-Base interactions energy: -43.556 where: short stacking energy: -40.011 Base-Backbone interact. energy: 0.344 local terms energy: -49.078869 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -7.532 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: 1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -97.371715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.371715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.371715 (E_RNA) where: Base-Base interactions energy: -39.135 where: short stacking energy: -34.412 Base-Backbone interact. energy: -0.319 local terms energy: -57.917386 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -11.288 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -4.224 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: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -278.682617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.682617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.682617 (E_RNA) where: Base-Base interactions energy: -173.497 where: short stacking energy: -91.687 Base-Backbone interact. energy: -0.346 local terms energy: -104.839477 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -13.589 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: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -258.081712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.081712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.081712 (E_RNA) where: Base-Base interactions energy: -160.595 where: short stacking energy: -70.994 Base-Backbone interact. energy: -0.400 local terms energy: -97.086690 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -230.474625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.474625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.474625 (E_RNA) where: Base-Base interactions energy: -145.926 where: short stacking energy: -61.614 Base-Backbone interact. energy: -0.255 local terms energy: -84.293581 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -15.475 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: 7 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -217.824725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.824725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.824725 (E_RNA) where: Base-Base interactions energy: -153.755 where: short stacking energy: -66.933 Base-Backbone interact. energy: -0.217 local terms energy: -63.852019 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -11.524 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -220.377312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.377312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.377312 (E_RNA) where: Base-Base interactions energy: -140.018 where: short stacking energy: -67.741 Base-Backbone interact. energy: -0.142 local terms energy: -80.217198 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -96.906453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.906453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.906453 (E_RNA) where: Base-Base interactions energy: -27.238 where: short stacking energy: -27.376 Base-Backbone interact. energy: 0.431 local terms energy: -70.099626 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -9.483 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: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -124.835685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.835685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.835685 (E_RNA) where: Base-Base interactions energy: -54.119 where: short stacking energy: -35.724 Base-Backbone interact. energy: 0.213 local terms energy: -70.929005 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -75.524055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.524055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.524055 (E_RNA) where: Base-Base interactions energy: -24.972 where: short stacking energy: -18.221 Base-Backbone interact. energy: -0.153 local terms energy: -50.398993 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: 1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -272.140383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.140383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.140383 (E_RNA) where: Base-Base interactions energy: -169.445 where: short stacking energy: -89.552 Base-Backbone interact. energy: -0.005 local terms energy: -102.690046 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -10.995 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -256.930230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.930230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.930230 (E_RNA) where: Base-Base interactions energy: -156.584 where: short stacking energy: -68.713 Base-Backbone interact. energy: -0.571 local terms energy: -99.774924 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -14.631 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: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -232.172534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.172534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.172534 (E_RNA) where: Base-Base interactions energy: -140.094 where: short stacking energy: -66.791 Base-Backbone interact. energy: -0.510 local terms energy: -91.568714 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -13.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -239.637247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.637247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.637247 (E_RNA) where: Base-Base interactions energy: -159.212 where: short stacking energy: -70.933 Base-Backbone interact. energy: 0.402 local terms energy: -80.826889 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -203.926437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.926437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.926437 (E_RNA) where: Base-Base interactions energy: -123.612 where: short stacking energy: -45.075 Base-Backbone interact. energy: -1.291 local terms energy: -79.024121 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -120.044128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.044128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.044128 (E_RNA) where: Base-Base interactions energy: -43.943 where: short stacking energy: -39.396 Base-Backbone interact. energy: -0.432 local terms energy: -75.669545 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -7.361 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: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -97.394990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.394990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.394990 (E_RNA) where: Base-Base interactions energy: -33.038 where: short stacking energy: -24.554 Base-Backbone interact. energy: 1.362 local terms energy: -65.719582 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: 5.299 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: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -90.893502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.893502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.893502 (E_RNA) where: Base-Base interactions energy: -30.519 where: short stacking energy: -30.519 Base-Backbone interact. energy: -0.269 local terms energy: -60.105444 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: 1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -291.360697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.360697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.360697 (E_RNA) where: Base-Base interactions energy: -184.825 where: short stacking energy: -96.340 Base-Backbone interact. energy: -0.201 local terms energy: -106.334642 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -27.529 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: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -258.159716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.159716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.159716 (E_RNA) where: Base-Base interactions energy: -165.218 where: short stacking energy: -80.549 Base-Backbone interact. energy: -0.289 local terms energy: -92.652712 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -238.679597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.679597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.679597 (E_RNA) where: Base-Base interactions energy: -144.010 where: short stacking energy: -52.237 Base-Backbone interact. energy: -0.032 local terms energy: -94.637022 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -12.720 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: 203 Temperature: 1.092857 Total energy: -233.516997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.516997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.516997 (E_RNA) where: Base-Base interactions energy: -136.991 where: short stacking energy: -61.801 Base-Backbone interact. energy: -0.634 local terms energy: -95.892242 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -255.747933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.747933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.747933 (E_RNA) where: Base-Base interactions energy: -164.184 where: short stacking energy: -84.916 Base-Backbone interact. energy: -0.253 local terms energy: -91.311437 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -21.950 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: 4 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -126.044513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.044513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.044513 (E_RNA) where: Base-Base interactions energy: -57.522 where: short stacking energy: -53.345 Base-Backbone interact. energy: -0.282 local terms energy: -68.241234 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -13.747 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: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -108.486573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.486573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.486573 (E_RNA) where: Base-Base interactions energy: -37.190 where: short stacking energy: -30.196 Base-Backbone interact. energy: -0.540 local terms energy: -70.756296 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -11.447 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: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -85.343935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.343935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.343935 (E_RNA) where: Base-Base interactions energy: -30.055 where: short stacking energy: -29.198 Base-Backbone interact. energy: 0.375 local terms energy: -55.664072 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -10.845 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: 1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -286.620005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.620005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.620005 (E_RNA) where: Base-Base interactions energy: -176.790 where: short stacking energy: -100.287 Base-Backbone interact. energy: -0.457 local terms energy: -109.372589 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -16.928 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: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -245.831574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.831574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.831574 (E_RNA) where: Base-Base interactions energy: -152.997 where: short stacking energy: -73.953 Base-Backbone interact. energy: -0.263 local terms energy: -92.571567 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -21.546 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: 7 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -238.949338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.949338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.949338 (E_RNA) where: Base-Base interactions energy: -150.012 where: short stacking energy: -53.702 Base-Backbone interact. energy: 0.576 local terms energy: -89.513145 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -223.411688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.411688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.411688 (E_RNA) where: Base-Base interactions energy: -138.001 where: short stacking energy: -61.147 Base-Backbone interact. energy: -0.679 local terms energy: -84.731742 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -17.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -237.622402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.622402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.622402 (E_RNA) where: Base-Base interactions energy: -150.982 where: short stacking energy: -69.911 Base-Backbone interact. energy: -0.214 local terms energy: -86.425834 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -113.228074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.228074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.228074 (E_RNA) where: Base-Base interactions energy: -50.240 where: short stacking energy: -50.240 Base-Backbone interact. energy: -0.306 local terms energy: -62.682547 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -5.769 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: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -91.792072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.792072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.792072 (E_RNA) where: Base-Base interactions energy: -34.602 where: short stacking energy: -33.900 Base-Backbone interact. energy: -0.650 local terms energy: -56.540190 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -4.719 tors. eta vs tors. theta energy: 1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -91.605656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.605656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.605656 (E_RNA) where: Base-Base interactions energy: -35.290 where: short stacking energy: -34.543 Base-Backbone interact. energy: -0.217 local terms energy: -56.098286 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -8.820 flat angles P-C4'-P energy: -13.203 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: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -292.392494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.392494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.392494 (E_RNA) where: Base-Base interactions energy: -182.417 where: short stacking energy: -94.442 Base-Backbone interact. energy: -0.063 local terms energy: -109.912571 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -252.787402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.787402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.787402 (E_RNA) where: Base-Base interactions energy: -166.575 where: short stacking energy: -66.938 Base-Backbone interact. energy: -0.108 local terms energy: -86.104116 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -13.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -220.787453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.787453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.787453 (E_RNA) where: Base-Base interactions energy: -133.205 where: short stacking energy: -53.882 Base-Backbone interact. energy: -0.350 local terms energy: -87.232624 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -237.515803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.515803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.515803 (E_RNA) where: Base-Base interactions energy: -140.531 where: short stacking energy: -69.465 Base-Backbone interact. energy: -0.407 local terms energy: -96.578243 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -212.434278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.434278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.434278 (E_RNA) where: Base-Base interactions energy: -134.741 where: short stacking energy: -59.954 Base-Backbone interact. energy: 0.460 local terms energy: -78.153658 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -15.105 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: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -110.514380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.514380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.514380 (E_RNA) where: Base-Base interactions energy: -41.289 where: short stacking energy: -41.289 Base-Backbone interact. energy: -0.404 local terms energy: -68.820721 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -10.417 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -10.463 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: 1 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -90.152720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.152720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.152720 (E_RNA) where: Base-Base interactions energy: -26.041 where: short stacking energy: -20.888 Base-Backbone interact. energy: -0.434 local terms energy: -63.677084 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: 6.642 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: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -85.858967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.858967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.858967 (E_RNA) where: Base-Base interactions energy: -27.433 where: short stacking energy: -19.246 Base-Backbone interact. energy: -0.365 local terms energy: -58.061001 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: 0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -297.613336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.613336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.613336 (E_RNA) where: Base-Base interactions energy: -185.288 where: short stacking energy: -96.096 Base-Backbone interact. energy: -2.292 local terms energy: -110.033288 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -249.914637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.914637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.914637 (E_RNA) where: Base-Base interactions energy: -174.853 where: short stacking energy: -79.889 Base-Backbone interact. energy: -0.199 local terms energy: -74.863028 where: bonds (distance) C4'-P energy: -10.408 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -236.257792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.257792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.257792 (E_RNA) where: Base-Base interactions energy: -149.211 where: short stacking energy: -66.601 Base-Backbone interact. energy: -2.152 local terms energy: -84.895131 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -11.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -221.210478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.210478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.210478 (E_RNA) where: Base-Base interactions energy: -132.428 where: short stacking energy: -58.646 Base-Backbone interact. energy: 0.149 local terms energy: -88.932093 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -229.306264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.306264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.306264 (E_RNA) where: Base-Base interactions energy: -150.246 where: short stacking energy: -71.110 Base-Backbone interact. energy: -0.038 local terms energy: -79.022365 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -98.855688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.855688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.855688 (E_RNA) where: Base-Base interactions energy: -35.248 where: short stacking energy: -25.859 Base-Backbone interact. energy: -0.562 local terms energy: -63.046137 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: 0.802 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: 5 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -116.225543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.225543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.225543 (E_RNA) where: Base-Base interactions energy: -51.881 where: short stacking energy: -45.616 Base-Backbone interact. energy: 0.001 local terms energy: -64.346334 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -79.126477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.126477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.126477 (E_RNA) where: Base-Base interactions energy: -33.265 where: short stacking energy: -25.256 Base-Backbone interact. energy: 2.552 local terms energy: -48.413593 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -7.510 flat angles P-C4'-P energy: -6.991 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: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -292.505249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.505249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.505249 (E_RNA) where: Base-Base interactions energy: -182.481 where: short stacking energy: -101.070 Base-Backbone interact. energy: 0.202 local terms energy: -110.226253 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -250.134718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.134718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.134718 (E_RNA) where: Base-Base interactions energy: -163.964 where: short stacking energy: -77.459 Base-Backbone interact. energy: -0.658 local terms energy: -85.512427 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -231.631111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.631111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.631111 (E_RNA) where: Base-Base interactions energy: -155.811 where: short stacking energy: -72.296 Base-Backbone interact. energy: -0.621 local terms energy: -75.198729 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -15.776 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: 207 Temperature: 1.092857 Total energy: -239.187031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.187031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.187031 (E_RNA) where: Base-Base interactions energy: -143.798 where: short stacking energy: -79.782 Base-Backbone interact. energy: -0.034 local terms energy: -95.354344 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -223.630244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.630244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.630244 (E_RNA) where: Base-Base interactions energy: -135.638 where: short stacking energy: -63.262 Base-Backbone interact. energy: -0.235 local terms energy: -87.756675 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -14.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -110.558199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.558199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.558199 (E_RNA) where: Base-Base interactions energy: -41.471 where: short stacking energy: -18.033 Base-Backbone interact. energy: 1.448 local terms energy: -70.535098 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: 1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -97.989793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.989793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.989793 (E_RNA) where: Base-Base interactions energy: -40.303 where: short stacking energy: -32.926 Base-Backbone interact. energy: -0.835 local terms energy: -56.852219 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -7.865 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: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -76.986945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.986945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.986945 (E_RNA) where: Base-Base interactions energy: -20.343 where: short stacking energy: -20.063 Base-Backbone interact. energy: 0.044 local terms energy: -56.687381 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -0.187 tors. eta vs tors. theta energy: 0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -305.482216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.482216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.482216 (E_RNA) where: Base-Base interactions energy: -184.060 where: short stacking energy: -104.279 Base-Backbone interact. energy: -0.032 local terms energy: -121.390177 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -241.265353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.265353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.265353 (E_RNA) where: Base-Base interactions energy: -149.974 where: short stacking energy: -70.545 Base-Backbone interact. energy: -0.141 local terms energy: -91.149794 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -255.255775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.255775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.255775 (E_RNA) where: Base-Base interactions energy: -165.658 where: short stacking energy: -92.460 Base-Backbone interact. energy: -0.049 local terms energy: -89.548781 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -11.894 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: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -236.975172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.975172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.975172 (E_RNA) where: Base-Base interactions energy: -142.978 where: short stacking energy: -58.994 Base-Backbone interact. energy: -0.268 local terms energy: -93.729619 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -203.592127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.592127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.592127 (E_RNA) where: Base-Base interactions energy: -128.299 where: short stacking energy: -64.037 Base-Backbone interact. energy: -0.534 local terms energy: -74.758960 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -9.720 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -111.061461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.061461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.061461 (E_RNA) where: Base-Base interactions energy: -38.080 where: short stacking energy: -38.080 Base-Backbone interact. energy: -0.221 local terms energy: -72.759885 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -89.005097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.005097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.005097 (E_RNA) where: Base-Base interactions energy: -34.074 where: short stacking energy: -23.466 Base-Backbone interact. energy: -0.307 local terms energy: -54.623916 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: 5.053 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: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -75.923952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.923952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.923952 (E_RNA) where: Base-Base interactions energy: -18.649 where: short stacking energy: -16.889 Base-Backbone interact. energy: 0.508 local terms energy: -57.783207 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: 8.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -307.919172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.919172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.919172 (E_RNA) where: Base-Base interactions energy: -197.454 where: short stacking energy: -108.952 Base-Backbone interact. energy: -0.082 local terms energy: -110.383941 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -30.567 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: 6 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -230.996450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.996450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.996450 (E_RNA) where: Base-Base interactions energy: -142.041 where: short stacking energy: -72.552 Base-Backbone interact. energy: -0.101 local terms energy: -88.854300 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -14.173 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: 7 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -242.307633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.307633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.307633 (E_RNA) where: Base-Base interactions energy: -152.964 where: short stacking energy: -73.359 Base-Backbone interact. energy: -0.127 local terms energy: -89.217100 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -17.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -230.416584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.416584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.416584 (E_RNA) where: Base-Base interactions energy: -153.548 where: short stacking energy: -67.265 Base-Backbone interact. energy: -0.357 local terms energy: -76.512129 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -14.351 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: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -204.677989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.677989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.677989 (E_RNA) where: Base-Base interactions energy: -125.335 where: short stacking energy: -53.563 Base-Backbone interact. energy: -0.139 local terms energy: -79.203961 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -103.800713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.800713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.800713 (E_RNA) where: Base-Base interactions energy: -47.269 where: short stacking energy: -45.610 Base-Backbone interact. energy: -0.065 local terms energy: -56.466516 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -8.615 flat angles P-C4'-P energy: -1.853 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: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -78.716954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.716954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.716954 (E_RNA) where: Base-Base interactions energy: -18.343 where: short stacking energy: -17.705 Base-Backbone interact. energy: -0.712 local terms energy: -59.661689 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -10.422 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: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -91.291346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.291346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.291346 (E_RNA) where: Base-Base interactions energy: -24.218 where: short stacking energy: -22.077 Base-Backbone interact. energy: -0.904 local terms energy: -66.169434 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -299.057677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.057677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.057677 (E_RNA) where: Base-Base interactions energy: -185.731 where: short stacking energy: -104.379 Base-Backbone interact. energy: 1.612 local terms energy: -114.938375 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -33.438 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: 6 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -244.003382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.003382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.003382 (E_RNA) where: Base-Base interactions energy: -145.549 where: short stacking energy: -76.543 Base-Backbone interact. energy: -0.178 local terms energy: -98.276022 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -240.693074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.693074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.693074 (E_RNA) where: Base-Base interactions energy: -147.398 where: short stacking energy: -67.204 Base-Backbone interact. energy: -0.107 local terms energy: -93.188016 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -14.524 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: 7 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -235.156028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.156028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.156028 (E_RNA) where: Base-Base interactions energy: -150.393 where: short stacking energy: -73.511 Base-Backbone interact. energy: -1.112 local terms energy: -83.650511 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -193.344005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.344005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.344005 (E_RNA) where: Base-Base interactions energy: -111.061 where: short stacking energy: -48.879 Base-Backbone interact. energy: -1.075 local terms energy: -81.207371 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -7.670 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: 4 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -101.212885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.212885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.212885 (E_RNA) where: Base-Base interactions energy: -38.484 where: short stacking energy: -38.484 Base-Backbone interact. energy: -2.033 local terms energy: -60.695117 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: 4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -94.522643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.522643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.522643 (E_RNA) where: Base-Base interactions energy: -31.892 where: short stacking energy: -28.253 Base-Backbone interact. energy: 1.235 local terms energy: -63.865289 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -1.090 tors. eta vs tors. theta energy: -5.870 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: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -93.642859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.642859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.642859 (E_RNA) where: Base-Base interactions energy: -48.465 where: short stacking energy: -34.080 Base-Backbone interact. energy: -0.509 local terms energy: -44.668846 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -3.468 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: 4.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -300.497414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.497414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.497414 (E_RNA) where: Base-Base interactions energy: -191.761 where: short stacking energy: -106.781 Base-Backbone interact. energy: -2.136 local terms energy: -106.599923 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -235.844118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.844118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.844118 (E_RNA) where: Base-Base interactions energy: -144.719 where: short stacking energy: -71.303 Base-Backbone interact. energy: -0.195 local terms energy: -90.929377 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -244.747879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.747879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.747879 (E_RNA) where: Base-Base interactions energy: -158.489 where: short stacking energy: -65.204 Base-Backbone interact. energy: -0.168 local terms energy: -86.090540 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -15.236 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: 211 Temperature: 1.092857 Total energy: -193.544222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.544222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.544222 (E_RNA) where: Base-Base interactions energy: -126.365 where: short stacking energy: -48.202 Base-Backbone interact. energy: 0.766 local terms energy: -67.945397 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -4.736 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -219.307876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.307876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.307876 (E_RNA) where: Base-Base interactions energy: -139.406 where: short stacking energy: -62.307 Base-Backbone interact. energy: 0.158 local terms energy: -80.060187 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -18.228 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: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -92.443849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.443849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.443849 (E_RNA) where: Base-Base interactions energy: -28.903 where: short stacking energy: -28.903 Base-Backbone interact. energy: 0.357 local terms energy: -63.897011 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: 5.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -101.556227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.556227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.556227 (E_RNA) where: Base-Base interactions energy: -36.636 where: short stacking energy: -31.845 Base-Backbone interact. energy: -0.990 local terms energy: -63.930641 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -85.670936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.670936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.670936 (E_RNA) where: Base-Base interactions energy: -30.352 where: short stacking energy: -30.352 Base-Backbone interact. energy: -0.218 local terms energy: -55.100605 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: 5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -306.132513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.132513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.132513 (E_RNA) where: Base-Base interactions energy: -196.805 where: short stacking energy: -103.240 Base-Backbone interact. energy: 0.714 local terms energy: -110.040950 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -247.349093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.349093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.349093 (E_RNA) where: Base-Base interactions energy: -150.521 where: short stacking energy: -74.692 Base-Backbone interact. energy: -0.190 local terms energy: -96.638281 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -259.670609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.670609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.670609 (E_RNA) where: Base-Base interactions energy: -157.967 where: short stacking energy: -77.055 Base-Backbone interact. energy: -0.364 local terms energy: -101.339427 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -21.393 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: 2 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -213.168726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.168726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.168726 (E_RNA) where: Base-Base interactions energy: -125.253 where: short stacking energy: -57.795 Base-Backbone interact. energy: -1.198 local terms energy: -86.717796 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -10.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -201.218668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.218668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.218668 (E_RNA) where: Base-Base interactions energy: -131.211 where: short stacking energy: -53.430 Base-Backbone interact. energy: 0.305 local terms energy: -70.312969 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -6.467 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: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -113.011085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.011085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.011085 (E_RNA) where: Base-Base interactions energy: -47.339 where: short stacking energy: -31.107 Base-Backbone interact. energy: -0.955 local terms energy: -64.717602 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: 0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -100.571970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.571970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.571970 (E_RNA) where: Base-Base interactions energy: -32.523 where: short stacking energy: -32.523 Base-Backbone interact. energy: -0.190 local terms energy: -67.858936 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -10.649 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: 212 Temperature: 1.350000 Total energy: -88.020453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.020453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.020453 (E_RNA) where: Base-Base interactions energy: -33.146 where: short stacking energy: -30.856 Base-Backbone interact. energy: -0.220 local terms energy: -54.654052 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -11.261 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: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -295.852444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.852444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.852444 (E_RNA) where: Base-Base interactions energy: -184.256 where: short stacking energy: -106.424 Base-Backbone interact. energy: -0.009 local terms energy: -111.587302 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -264.445058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.445058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.445058 (E_RNA) where: Base-Base interactions energy: -174.416 where: short stacking energy: -84.187 Base-Backbone interact. energy: -0.377 local terms energy: -89.652293 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -229.598697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.598697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.598697 (E_RNA) where: Base-Base interactions energy: -138.072 where: short stacking energy: -69.629 Base-Backbone interact. energy: -0.771 local terms energy: -90.755972 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -16.017 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: 2 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -221.098034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.098034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.098034 (E_RNA) where: Base-Base interactions energy: -133.253 where: short stacking energy: -60.759 Base-Backbone interact. energy: -1.205 local terms energy: -86.639315 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -210.271485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.271485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.271485 (E_RNA) where: Base-Base interactions energy: -137.014 where: short stacking energy: -59.828 Base-Backbone interact. energy: -0.249 local terms energy: -73.009254 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -102.202839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.202839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.202839 (E_RNA) where: Base-Base interactions energy: -47.599 where: short stacking energy: -41.953 Base-Backbone interact. energy: -0.230 local terms energy: -54.373944 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -2.872 tors. eta vs tors. theta energy: -0.531 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: 1 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -98.970892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.970892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.970892 (E_RNA) where: Base-Base interactions energy: -37.349 where: short stacking energy: -30.261 Base-Backbone interact. energy: -0.400 local terms energy: -61.221853 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: 3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -88.565168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.565168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.565168 (E_RNA) where: Base-Base interactions energy: -29.108 where: short stacking energy: -13.576 Base-Backbone interact. energy: 0.713 local terms energy: -60.170325 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -4.197 tors. eta vs tors. theta energy: 5.257 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: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -287.207320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.207320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.207320 (E_RNA) where: Base-Base interactions energy: -179.327 where: short stacking energy: -96.104 Base-Backbone interact. energy: -0.008 local terms energy: -107.872995 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -30.899 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: 8 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -254.645665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.645665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.645665 (E_RNA) where: Base-Base interactions energy: -163.154 where: short stacking energy: -70.082 Base-Backbone interact. energy: -0.668 local terms energy: -90.823087 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -236.184566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.184566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.184566 (E_RNA) where: Base-Base interactions energy: -147.442 where: short stacking energy: -71.155 Base-Backbone interact. energy: -0.058 local terms energy: -88.684195 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -220.831672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.831672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.831672 (E_RNA) where: Base-Base interactions energy: -149.159 where: short stacking energy: -67.208 Base-Backbone interact. energy: -0.032 local terms energy: -71.641368 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -10.332 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -210.235417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.235417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.235417 (E_RNA) where: Base-Base interactions energy: -132.374 where: short stacking energy: -56.626 Base-Backbone interact. energy: -0.153 local terms energy: -77.708632 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -104.849208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.849208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.849208 (E_RNA) where: Base-Base interactions energy: -40.672 where: short stacking energy: -20.125 Base-Backbone interact. energy: 0.156 local terms energy: -64.333077 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: 1.535 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: 1 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -78.676058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.676058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.676058 (E_RNA) where: Base-Base interactions energy: -23.210 where: short stacking energy: -19.529 Base-Backbone interact. energy: -0.462 local terms energy: -55.004703 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: 8.896 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: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -86.623007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.623007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.623007 (E_RNA) where: Base-Base interactions energy: -21.270 where: short stacking energy: -17.479 Base-Backbone interact. energy: -0.284 local terms energy: -65.068986 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -5.485 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -2.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -303.633551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.633551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.633551 (E_RNA) where: Base-Base interactions energy: -192.950 where: short stacking energy: -104.949 Base-Backbone interact. energy: -0.003 local terms energy: -110.680715 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -262.685664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.685664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.685664 (E_RNA) where: Base-Base interactions energy: -165.450 where: short stacking energy: -78.281 Base-Backbone interact. energy: -0.076 local terms energy: -97.159828 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -238.933298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.933298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.933298 (E_RNA) where: Base-Base interactions energy: -158.451 where: short stacking energy: -63.566 Base-Backbone interact. energy: 0.141 local terms energy: -80.623380 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -10.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -227.653768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.653768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.653768 (E_RNA) where: Base-Base interactions energy: -148.416 where: short stacking energy: -65.518 Base-Backbone interact. energy: -0.691 local terms energy: -78.546383 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -215.381755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.381755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.381755 (E_RNA) where: Base-Base interactions energy: -130.291 where: short stacking energy: -58.195 Base-Backbone interact. energy: -0.013 local terms energy: -85.078408 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -124.237741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.237741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.237741 (E_RNA) where: Base-Base interactions energy: -53.474 where: short stacking energy: -34.763 Base-Backbone interact. energy: -1.199 local terms energy: -69.564241 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: 1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -95.463627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.463627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.463627 (E_RNA) where: Base-Base interactions energy: -30.156 where: short stacking energy: -28.950 Base-Backbone interact. energy: -0.414 local terms energy: -64.893717 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: 2.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -84.828135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.828135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.828135 (E_RNA) where: Base-Base interactions energy: -28.135 where: short stacking energy: -21.313 Base-Backbone interact. energy: -0.388 local terms energy: -56.304852 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -4.457 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: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -304.101255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.101255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.101255 (E_RNA) where: Base-Base interactions energy: -188.938 where: short stacking energy: -111.917 Base-Backbone interact. energy: -0.001 local terms energy: -115.162843 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -256.012153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.012153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.012153 (E_RNA) where: Base-Base interactions energy: -163.094 where: short stacking energy: -77.965 Base-Backbone interact. energy: -0.073 local terms energy: -92.845479 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -219.189620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.189620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.189620 (E_RNA) where: Base-Base interactions energy: -140.141 where: short stacking energy: -65.793 Base-Backbone interact. energy: -0.293 local terms energy: -78.755492 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -236.089937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.089937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.089937 (E_RNA) where: Base-Base interactions energy: -156.782 where: short stacking energy: -57.499 Base-Backbone interact. energy: -0.343 local terms energy: -78.964073 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -17.386 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: 7 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -209.190526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.190526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.190526 (E_RNA) where: Base-Base interactions energy: -127.973 where: short stacking energy: -62.062 Base-Backbone interact. energy: -0.214 local terms energy: -81.002996 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -14.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -111.151575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.151575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.151575 (E_RNA) where: Base-Base interactions energy: -40.620 where: short stacking energy: -28.305 Base-Backbone interact. energy: 1.813 local terms energy: -72.344294 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -12.307 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: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -88.834417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.834417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.834417 (E_RNA) where: Base-Base interactions energy: -26.987 where: short stacking energy: -26.987 Base-Backbone interact. energy: 2.545 local terms energy: -64.392362 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -3.615 tors. eta vs tors. theta energy: -2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -86.112957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.112957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.112957 (E_RNA) where: Base-Base interactions energy: -30.068 where: short stacking energy: -17.848 Base-Backbone interact. energy: -0.105 local terms energy: -55.939407 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: 0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -297.930484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.930484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.930484 (E_RNA) where: Base-Base interactions energy: -185.659 where: short stacking energy: -101.335 Base-Backbone interact. energy: -3.098 local terms energy: -109.173442 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -35.011 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: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -230.575967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.575967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.575967 (E_RNA) where: Base-Base interactions energy: -150.772 where: short stacking energy: -68.417 Base-Backbone interact. energy: -1.015 local terms energy: -78.789476 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -13.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -259.764642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.764642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.764642 (E_RNA) where: Base-Base interactions energy: -166.717 where: short stacking energy: -65.409 Base-Backbone interact. energy: -0.239 local terms energy: -92.807939 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -249.956942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.956942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.956942 (E_RNA) where: Base-Base interactions energy: -163.983 where: short stacking energy: -81.390 Base-Backbone interact. energy: -0.668 local terms energy: -85.306050 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -216.907631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.907631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.907631 (E_RNA) where: Base-Base interactions energy: -127.782 where: short stacking energy: -63.881 Base-Backbone interact. energy: -0.494 local terms energy: -88.631517 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -16.950 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: 5 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -111.010790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.010790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.010790 (E_RNA) where: Base-Base interactions energy: -51.603 where: short stacking energy: -47.090 Base-Backbone interact. energy: -0.391 local terms energy: -59.016664 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -10.236 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -123.049069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.049069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.049069 (E_RNA) where: Base-Base interactions energy: -51.246 where: short stacking energy: -45.979 Base-Backbone interact. energy: -0.813 local terms energy: -70.989627 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -1.461 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -82.640260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.640260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.640260 (E_RNA) where: Base-Base interactions energy: -21.474 where: short stacking energy: -19.832 Base-Backbone interact. energy: 0.485 local terms energy: -61.651542 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -303.136669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.136669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.136669 (E_RNA) where: Base-Base interactions energy: -195.566 where: short stacking energy: -109.121 Base-Backbone interact. energy: -0.015 local terms energy: -107.555424 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -32.283 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: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -233.884843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.884843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.884843 (E_RNA) where: Base-Base interactions energy: -140.934 where: short stacking energy: -69.320 Base-Backbone interact. energy: -0.294 local terms energy: -92.657337 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -14.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -255.585558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.585558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.585558 (E_RNA) where: Base-Base interactions energy: -161.464 where: short stacking energy: -74.522 Base-Backbone interact. energy: 0.157 local terms energy: -94.278332 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -229.555660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.555660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.555660 (E_RNA) where: Base-Base interactions energy: -147.151 where: short stacking energy: -68.856 Base-Backbone interact. energy: -0.159 local terms energy: -82.245934 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -190.800801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.800801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.800801 (E_RNA) where: Base-Base interactions energy: -119.359 where: short stacking energy: -59.580 Base-Backbone interact. energy: 0.693 local terms energy: -72.134538 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -77.340628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.340628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.340628 (E_RNA) where: Base-Base interactions energy: -27.228 where: short stacking energy: -25.254 Base-Backbone interact. energy: -0.492 local terms energy: -49.620371 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: 4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -102.329523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.329523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.329523 (E_RNA) where: Base-Base interactions energy: -45.569 where: short stacking energy: -42.817 Base-Backbone interact. energy: -0.197 local terms energy: -56.563330 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -10.034 flat angles P-C4'-P energy: -7.356 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: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -85.547671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.547671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.547671 (E_RNA) where: Base-Base interactions energy: -33.306 where: short stacking energy: -33.257 Base-Backbone interact. energy: -0.148 local terms energy: -52.093577 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -8.703 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -10.355 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: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -291.008911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.008911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.008911 (E_RNA) where: Base-Base interactions energy: -179.155 where: short stacking energy: -98.514 Base-Backbone interact. energy: -1.478 local terms energy: -110.375942 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -270.259700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.259700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.259700 (E_RNA) where: Base-Base interactions energy: -173.247 where: short stacking energy: -75.674 Base-Backbone interact. energy: -0.306 local terms energy: -96.706533 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -220.810372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.810372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.810372 (E_RNA) where: Base-Base interactions energy: -139.861 where: short stacking energy: -65.349 Base-Backbone interact. energy: -0.158 local terms energy: -80.791016 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -15.016 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: 6 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -229.553736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.553736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.553736 (E_RNA) where: Base-Base interactions energy: -150.963 where: short stacking energy: -66.354 Base-Backbone interact. energy: 0.346 local terms energy: -78.936331 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -192.251360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.251360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.251360 (E_RNA) where: Base-Base interactions energy: -111.756 where: short stacking energy: -48.727 Base-Backbone interact. energy: -1.072 local terms energy: -79.423576 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -80.163389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.163389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.163389 (E_RNA) where: Base-Base interactions energy: -21.826 where: short stacking energy: -21.334 Base-Backbone interact. energy: -0.693 local terms energy: -57.644303 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: 6.593 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: 5 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -74.873636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.873636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.873636 (E_RNA) where: Base-Base interactions energy: -15.860 where: short stacking energy: -14.888 Base-Backbone interact. energy: 0.659 local terms energy: -59.673345 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: 2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -68.562237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.562237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.562237 (E_RNA) where: Base-Base interactions energy: -23.354 where: short stacking energy: -13.437 Base-Backbone interact. energy: -0.150 local terms energy: -45.058261 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: 9.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -291.689080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.689080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.689080 (E_RNA) where: Base-Base interactions energy: -179.508 where: short stacking energy: -97.820 Base-Backbone interact. energy: -0.015 local terms energy: -112.165712 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -31.758 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: 8 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -269.674810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.674810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.674810 (E_RNA) where: Base-Base interactions energy: -172.839 where: short stacking energy: -80.815 Base-Backbone interact. energy: -0.820 local terms energy: -96.015410 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -240.094238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.094238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.094238 (E_RNA) where: Base-Base interactions energy: -149.903 where: short stacking energy: -64.904 Base-Backbone interact. energy: -0.222 local terms energy: -89.969785 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -201.236522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.236522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.236522 (E_RNA) where: Base-Base interactions energy: -119.788 where: short stacking energy: -52.454 Base-Backbone interact. energy: -0.621 local terms energy: -80.827361 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -10.030 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: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -192.504670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.504670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.504670 (E_RNA) where: Base-Base interactions energy: -117.935 where: short stacking energy: -60.560 Base-Backbone interact. energy: -0.843 local terms energy: -73.726443 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -11.017 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -86.572133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.572133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.572133 (E_RNA) where: Base-Base interactions energy: -32.634 where: short stacking energy: -22.456 Base-Backbone interact. energy: -1.255 local terms energy: -52.683171 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -12.891 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: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -92.086506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.086506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.086506 (E_RNA) where: Base-Base interactions energy: -28.570 where: short stacking energy: -21.396 Base-Backbone interact. energy: -0.448 local terms energy: -63.068852 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -6.062 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: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -77.478443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.478443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.478443 (E_RNA) where: Base-Base interactions energy: -29.141 where: short stacking energy: -20.663 Base-Backbone interact. energy: -0.462 local terms energy: -47.875530 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: 6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -304.203683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.203683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.203683 (E_RNA) where: Base-Base interactions energy: -185.930 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.092 local terms energy: -118.181417 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -252.398131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.398131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.398131 (E_RNA) where: Base-Base interactions energy: -157.142 where: short stacking energy: -69.682 Base-Backbone interact. energy: -0.630 local terms energy: -94.626111 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -256.878482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.878482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.878482 (E_RNA) where: Base-Base interactions energy: -166.940 where: short stacking energy: -87.138 Base-Backbone interact. energy: -0.097 local terms energy: -89.841883 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -18.906 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: 221 Temperature: 1.092857 Total energy: -209.674389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.674389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.674389 (E_RNA) where: Base-Base interactions energy: -131.094 where: short stacking energy: -59.297 Base-Backbone interact. energy: 0.181 local terms energy: -78.761579 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -14.331 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: 2 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -206.890030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.890030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.890030 (E_RNA) where: Base-Base interactions energy: -132.278 where: short stacking energy: -56.511 Base-Backbone interact. energy: -0.957 local terms energy: -73.655396 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -108.157617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.157617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.157617 (E_RNA) where: Base-Base interactions energy: -52.396 where: short stacking energy: -35.195 Base-Backbone interact. energy: -0.991 local terms energy: -54.770630 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -5.928 tors. eta vs tors. theta energy: 2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -97.413089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.413089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.413089 (E_RNA) where: Base-Base interactions energy: -27.742 where: short stacking energy: -23.680 Base-Backbone interact. energy: -0.954 local terms energy: -68.717481 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: 2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -108.239810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.239810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.239810 (E_RNA) where: Base-Base interactions energy: -50.957 where: short stacking energy: -48.007 Base-Backbone interact. energy: -0.496 local terms energy: -56.787365 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -5.025 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -308.441898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.441898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.441898 (E_RNA) where: Base-Base interactions energy: -191.801 where: short stacking energy: -107.006 Base-Backbone interact. energy: -0.013 local terms energy: -116.627421 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -265.493202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.493202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.493202 (E_RNA) where: Base-Base interactions energy: -169.260 where: short stacking energy: -74.784 Base-Backbone interact. energy: -0.029 local terms energy: -96.204527 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -19.867 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: 6 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -270.170826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.170826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.170826 (E_RNA) where: Base-Base interactions energy: -177.272 where: short stacking energy: -89.995 Base-Backbone interact. energy: -0.008 local terms energy: -92.891690 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -15.777 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: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -210.924520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.924520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.924520 (E_RNA) where: Base-Base interactions energy: -128.900 where: short stacking energy: -52.675 Base-Backbone interact. energy: -2.503 local terms energy: -79.521064 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -217.599356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.599356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.599356 (E_RNA) where: Base-Base interactions energy: -134.643 where: short stacking energy: -59.866 Base-Backbone interact. energy: -0.435 local terms energy: -82.521462 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -115.274310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.274310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.274310 (E_RNA) where: Base-Base interactions energy: -53.707 where: short stacking energy: -29.045 Base-Backbone interact. energy: 0.343 local terms energy: -61.911152 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: 5.049 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: 5 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -106.334023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.334023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.334023 (E_RNA) where: Base-Base interactions energy: -41.465 where: short stacking energy: -36.529 Base-Backbone interact. energy: 0.091 local terms energy: -64.960654 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -81.554485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.554485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.554485 (E_RNA) where: Base-Base interactions energy: -23.274 where: short stacking energy: -21.554 Base-Backbone interact. energy: -0.357 local terms energy: -57.923068 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: 2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -304.228724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.228724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.228724 (E_RNA) where: Base-Base interactions energy: -190.647 where: short stacking energy: -109.433 Base-Backbone interact. energy: -0.011 local terms energy: -113.570099 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -268.169382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.169382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.169382 (E_RNA) where: Base-Base interactions energy: -170.451 where: short stacking energy: -85.291 Base-Backbone interact. energy: -0.026 local terms energy: -97.692739 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -264.834594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.834594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.834594 (E_RNA) where: Base-Base interactions energy: -166.487 where: short stacking energy: -65.176 Base-Backbone interact. energy: -1.309 local terms energy: -97.038374 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -223.414201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.414201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.414201 (E_RNA) where: Base-Base interactions energy: -133.607 where: short stacking energy: -62.630 Base-Backbone interact. energy: -0.505 local terms energy: -89.302748 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -13.980 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: 7 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -187.737568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.737568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.737568 (E_RNA) where: Base-Base interactions energy: -115.746 where: short stacking energy: -50.436 Base-Backbone interact. energy: -0.343 local terms energy: -71.649325 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -103.066963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.066963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.066963 (E_RNA) where: Base-Base interactions energy: -35.409 where: short stacking energy: -31.248 Base-Backbone interact. energy: 0.890 local terms energy: -68.548799 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: 3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -100.763832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.763832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.763832 (E_RNA) where: Base-Base interactions energy: -33.405 where: short stacking energy: -18.397 Base-Backbone interact. energy: -1.259 local terms energy: -66.099238 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: 2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -78.366345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.366345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.366345 (E_RNA) where: Base-Base interactions energy: -24.923 where: short stacking energy: -23.966 Base-Backbone interact. energy: 1.874 local terms energy: -55.317540 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: 6.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -303.263240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.263240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.263240 (E_RNA) where: Base-Base interactions energy: -188.920 where: short stacking energy: -99.432 Base-Backbone interact. energy: -0.068 local terms energy: -114.275318 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -276.665869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.665869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.665869 (E_RNA) where: Base-Base interactions energy: -179.481 where: short stacking energy: -89.074 Base-Backbone interact. energy: 0.003 local terms energy: -97.187407 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -248.463908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.463908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.463908 (E_RNA) where: Base-Base interactions energy: -157.788 where: short stacking energy: -70.051 Base-Backbone interact. energy: -0.078 local terms energy: -90.597263 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -216.327664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.327664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.327664 (E_RNA) where: Base-Base interactions energy: -137.968 where: short stacking energy: -55.723 Base-Backbone interact. energy: -0.934 local terms energy: -77.426469 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -205.191444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.191444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.191444 (E_RNA) where: Base-Base interactions energy: -127.684 where: short stacking energy: -64.072 Base-Backbone interact. energy: 0.255 local terms energy: -77.762099 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -99.369315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.369315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.369315 (E_RNA) where: Base-Base interactions energy: -22.314 where: short stacking energy: -21.688 Base-Backbone interact. energy: -0.753 local terms energy: -76.302969 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: 3.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -107.164114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.164114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.164114 (E_RNA) where: Base-Base interactions energy: -38.317 where: short stacking energy: -37.133 Base-Backbone interact. energy: 1.970 local terms energy: -70.816869 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -9.525 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -87.530952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.530952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.530952 (E_RNA) where: Base-Base interactions energy: -31.439 where: short stacking energy: -31.439 Base-Backbone interact. energy: -0.137 local terms energy: -55.954839 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -297.901068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.901068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.901068 (E_RNA) where: Base-Base interactions energy: -186.361 where: short stacking energy: -103.798 Base-Backbone interact. energy: -0.091 local terms energy: -111.448966 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -262.361268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.361268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.361268 (E_RNA) where: Base-Base interactions energy: -165.762 where: short stacking energy: -80.789 Base-Backbone interact. energy: -0.025 local terms energy: -96.574070 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -23.423 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: 8 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -247.397869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.397869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.397869 (E_RNA) where: Base-Base interactions energy: -155.813 where: short stacking energy: -70.641 Base-Backbone interact. energy: 1.396 local terms energy: -92.981199 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -17.665 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: 2 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -226.092262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.092262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.092262 (E_RNA) where: Base-Base interactions energy: -147.764 where: short stacking energy: -57.965 Base-Backbone interact. energy: 1.346 local terms energy: -79.674080 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -188.716414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.716414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.716414 (E_RNA) where: Base-Base interactions energy: -117.113 where: short stacking energy: -51.347 Base-Backbone interact. energy: -0.664 local terms energy: -70.938735 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -10.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -88.338719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.338719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.338719 (E_RNA) where: Base-Base interactions energy: -34.215 where: short stacking energy: -21.927 Base-Backbone interact. energy: -0.283 local terms energy: -53.839994 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -0.815 tors. eta vs tors. theta energy: 4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -85.306050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.306050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.306050 (E_RNA) where: Base-Base interactions energy: -23.939 where: short stacking energy: -21.486 Base-Backbone interact. energy: -0.415 local terms energy: -60.951507 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -10.091 flat angles P-C4'-P energy: -11.858 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: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -85.401638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.401638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.401638 (E_RNA) where: Base-Base interactions energy: -28.696 where: short stacking energy: -24.053 Base-Backbone interact. energy: -0.457 local terms energy: -56.248105 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: 6.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -295.203166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.203166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.203166 (E_RNA) where: Base-Base interactions energy: -184.711 where: short stacking energy: -104.799 Base-Backbone interact. energy: -0.664 local terms energy: -109.828538 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -30.617 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: 6 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -282.101015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.101015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.101015 (E_RNA) where: Base-Base interactions energy: -174.546 where: short stacking energy: -86.934 Base-Backbone interact. energy: -0.976 local terms energy: -106.578383 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -247.687646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.687646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.687646 (E_RNA) where: Base-Base interactions energy: -162.534 where: short stacking energy: -78.318 Base-Backbone interact. energy: -0.063 local terms energy: -85.090569 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -3.810 tors. eta vs tors. theta energy: -20.383 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: 226 Temperature: 1.092857 Total energy: -207.312835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.312835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.312835 (E_RNA) where: Base-Base interactions energy: -140.648 where: short stacking energy: -65.463 Base-Backbone interact. energy: -0.045 local terms energy: -66.620110 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -7.448 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -208.415926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.415926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.415926 (E_RNA) where: Base-Base interactions energy: -127.688 where: short stacking energy: -56.969 Base-Backbone interact. energy: -0.518 local terms energy: -80.209580 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -12.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -100.690209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.690209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.690209 (E_RNA) where: Base-Base interactions energy: -35.451 where: short stacking energy: -28.609 Base-Backbone interact. energy: -0.543 local terms energy: -64.696550 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: 4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -83.947260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.947260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.947260 (E_RNA) where: Base-Base interactions energy: -29.951 where: short stacking energy: -23.001 Base-Backbone interact. energy: -0.310 local terms energy: -53.686847 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -12.161 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: 6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -83.577358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.577358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.577358 (E_RNA) where: Base-Base interactions energy: -19.047 where: short stacking energy: -19.047 Base-Backbone interact. energy: 0.045 local terms energy: -64.575570 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: 3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -296.553648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.553648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.553648 (E_RNA) where: Base-Base interactions energy: -179.187 where: short stacking energy: -101.861 Base-Backbone interact. energy: -0.284 local terms energy: -117.082728 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -246.241588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.241588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.241588 (E_RNA) where: Base-Base interactions energy: -155.692 where: short stacking energy: -76.636 Base-Backbone interact. energy: 1.282 local terms energy: -91.832014 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -263.572153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.572153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.572153 (E_RNA) where: Base-Base interactions energy: -165.837 where: short stacking energy: -79.134 Base-Backbone interact. energy: -0.018 local terms energy: -97.717249 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -196.584085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.584085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.584085 (E_RNA) where: Base-Base interactions energy: -116.058 where: short stacking energy: -49.002 Base-Backbone interact. energy: -0.304 local terms energy: -80.222632 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -9.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -190.214103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.214103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.214103 (E_RNA) where: Base-Base interactions energy: -113.518 where: short stacking energy: -47.530 Base-Backbone interact. energy: -0.976 local terms energy: -75.720255 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -16.530 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: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -100.020965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.020965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.020965 (E_RNA) where: Base-Base interactions energy: -40.579 where: short stacking energy: -22.630 Base-Backbone interact. energy: 0.023 local terms energy: -59.465019 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -5.053 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: 227 Temperature: 1.285714 Total energy: -83.670393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.670393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.670393 (E_RNA) where: Base-Base interactions energy: -22.250 where: short stacking energy: -22.250 Base-Backbone interact. energy: -0.353 local terms energy: -61.067511 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: 5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -76.708075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.708075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.708075 (E_RNA) where: Base-Base interactions energy: -22.356 where: short stacking energy: -22.356 Base-Backbone interact. energy: -0.361 local terms energy: -53.990377 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: 6.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -300.865935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.865935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.865935 (E_RNA) where: Base-Base interactions energy: -186.664 where: short stacking energy: -107.747 Base-Backbone interact. energy: -0.289 local terms energy: -113.913137 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -32.768 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: 8 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -258.546776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.546776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.546776 (E_RNA) where: Base-Base interactions energy: -172.403 where: short stacking energy: -79.955 Base-Backbone interact. energy: 0.484 local terms energy: -86.627969 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -270.869916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.869916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.869916 (E_RNA) where: Base-Base interactions energy: -176.373 where: short stacking energy: -97.780 Base-Backbone interact. energy: -0.021 local terms energy: -94.475717 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -9.347 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: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -199.221019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.221019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.221019 (E_RNA) where: Base-Base interactions energy: -118.544 where: short stacking energy: -55.909 Base-Backbone interact. energy: -0.214 local terms energy: -80.463359 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -10.588 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: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -182.874408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.874408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.874408 (E_RNA) where: Base-Base interactions energy: -111.817 where: short stacking energy: -48.617 Base-Backbone interact. energy: -0.471 local terms energy: -70.587094 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -8.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -99.672028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.672028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.672028 (E_RNA) where: Base-Base interactions energy: -35.882 where: short stacking energy: -33.965 Base-Backbone interact. energy: 0.461 local terms energy: -64.251563 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -86.175148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.175148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.175148 (E_RNA) where: Base-Base interactions energy: -36.836 where: short stacking energy: -32.489 Base-Backbone interact. energy: -0.433 local terms energy: -48.906386 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -11.066 flat angles C4'-P-C4' energy: -4.786 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -80.032438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.032438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.032438 (E_RNA) where: Base-Base interactions energy: -18.425 where: short stacking energy: -18.663 Base-Backbone interact. energy: 0.394 local terms energy: -62.002219 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: 3.560 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: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -306.173538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.173538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.173538 (E_RNA) where: Base-Base interactions energy: -191.976 where: short stacking energy: -109.748 Base-Backbone interact. energy: -0.087 local terms energy: -114.110802 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -296.128632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.128632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.128632 (E_RNA) where: Base-Base interactions energy: -181.301 where: short stacking energy: -97.807 Base-Backbone interact. energy: -0.004 local terms energy: -114.823647 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -26.975 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: 229 Temperature: 1.028571 Total energy: -257.353768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.353768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.353768 (E_RNA) where: Base-Base interactions energy: -161.204 where: short stacking energy: -55.506 Base-Backbone interact. energy: -1.083 local terms energy: -95.066754 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -200.636413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.636413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.636413 (E_RNA) where: Base-Base interactions energy: -117.452 where: short stacking energy: -52.198 Base-Backbone interact. energy: -0.326 local terms energy: -82.858425 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -172.025418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.025418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.025418 (E_RNA) where: Base-Base interactions energy: -99.634 where: short stacking energy: -49.513 Base-Backbone interact. energy: -0.163 local terms energy: -72.228733 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -9.377 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: 1 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -100.316897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.316897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.316897 (E_RNA) where: Base-Base interactions energy: -33.073 where: short stacking energy: -31.591 Base-Backbone interact. energy: -0.371 local terms energy: -66.872188 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: 1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -78.465618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.465618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.465618 (E_RNA) where: Base-Base interactions energy: -20.695 where: short stacking energy: -19.939 Base-Backbone interact. energy: -0.386 local terms energy: -57.385178 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -9.588 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: 5.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -87.773827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.773827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.773827 (E_RNA) where: Base-Base interactions energy: -20.277 where: short stacking energy: -18.055 Base-Backbone interact. energy: -0.123 local terms energy: -67.374068 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: 4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -304.024668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.024668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.024668 (E_RNA) where: Base-Base interactions energy: -193.093 where: short stacking energy: -105.584 Base-Backbone interact. energy: -0.045 local terms energy: -110.886598 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -280.051804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.051804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.051804 (E_RNA) where: Base-Base interactions energy: -182.510 where: short stacking energy: -99.009 Base-Backbone interact. energy: -0.013 local terms energy: -97.528795 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -249.392207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.392207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.392207 (E_RNA) where: Base-Base interactions energy: -155.134 where: short stacking energy: -72.351 Base-Backbone interact. energy: -0.276 local terms energy: -93.982908 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -187.842373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.842373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.842373 (E_RNA) where: Base-Base interactions energy: -105.876 where: short stacking energy: -57.319 Base-Backbone interact. energy: -0.290 local terms energy: -81.676492 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -175.715875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.715875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.715875 (E_RNA) where: Base-Base interactions energy: -106.545 where: short stacking energy: -38.263 Base-Backbone interact. energy: -0.340 local terms energy: -68.831231 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -4.794 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: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -102.966740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.966740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.966740 (E_RNA) where: Base-Base interactions energy: -29.673 where: short stacking energy: -24.570 Base-Backbone interact. energy: 2.197 local terms energy: -75.490745 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: 2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -86.982529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.982529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.982529 (E_RNA) where: Base-Base interactions energy: -34.485 where: short stacking energy: -20.954 Base-Backbone interact. energy: -0.416 local terms energy: -52.081500 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: 3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -88.611786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.611786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.611786 (E_RNA) where: Base-Base interactions energy: -20.291 where: short stacking energy: -20.291 Base-Backbone interact. energy: -0.146 local terms energy: -68.174352 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: 2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -284.452901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.452901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.452901 (E_RNA) where: Base-Base interactions energy: -179.391 where: short stacking energy: -91.056 Base-Backbone interact. energy: -0.384 local terms energy: -104.678094 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -279.251380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.251380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.251380 (E_RNA) where: Base-Base interactions energy: -184.646 where: short stacking energy: -100.126 Base-Backbone interact. energy: -0.198 local terms energy: -94.407984 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -14.709 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: 8 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -251.960228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.960228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.960228 (E_RNA) where: Base-Base interactions energy: -174.330 where: short stacking energy: -76.515 Base-Backbone interact. energy: -0.650 local terms energy: -76.980433 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -15.521 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: 7 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -189.890772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.890772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.890772 (E_RNA) where: Base-Base interactions energy: -115.851 where: short stacking energy: -56.922 Base-Backbone interact. energy: -0.274 local terms energy: -73.766660 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -8.068 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: 2 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -192.708931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.708931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.708931 (E_RNA) where: Base-Base interactions energy: -106.536 where: short stacking energy: -50.164 Base-Backbone interact. energy: -0.171 local terms energy: -86.001790 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -11.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -88.157125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.157125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.157125 (E_RNA) where: Base-Base interactions energy: -30.088 where: short stacking energy: -26.162 Base-Backbone interact. energy: -0.161 local terms energy: -57.908376 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: 0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -87.327291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.327291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.327291 (E_RNA) where: Base-Base interactions energy: -31.355 where: short stacking energy: -31.355 Base-Backbone interact. energy: -0.517 local terms energy: -55.455428 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: 5.326 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: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -81.286595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.286595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.286595 (E_RNA) where: Base-Base interactions energy: -16.642 where: short stacking energy: -17.310 Base-Backbone interact. energy: -1.468 local terms energy: -63.176527 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: 5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -289.874007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.874007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.874007 (E_RNA) where: Base-Base interactions energy: -180.390 where: short stacking energy: -99.201 Base-Backbone interact. energy: -0.136 local terms energy: -109.347823 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -285.989243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.989243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.989243 (E_RNA) where: Base-Base interactions energy: -186.944 where: short stacking energy: -99.500 Base-Backbone interact. energy: -0.005 local terms energy: -99.039920 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -240.232456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.232456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.232456 (E_RNA) where: Base-Base interactions energy: -157.387 where: short stacking energy: -68.478 Base-Backbone interact. energy: -0.240 local terms energy: -82.605794 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -14.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -192.080817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.080817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.080817 (E_RNA) where: Base-Base interactions energy: -116.793 where: short stacking energy: -54.867 Base-Backbone interact. energy: 0.136 local terms energy: -75.424178 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -190.602429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.602429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.602429 (E_RNA) where: Base-Base interactions energy: -111.347 where: short stacking energy: -48.676 Base-Backbone interact. energy: -0.482 local terms energy: -78.773639 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -11.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -108.650038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.650038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.650038 (E_RNA) where: Base-Base interactions energy: -35.698 where: short stacking energy: -32.448 Base-Backbone interact. energy: -0.294 local terms energy: -72.658275 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -94.411618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.411618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.411618 (E_RNA) where: Base-Base interactions energy: -35.305 where: short stacking energy: -22.183 Base-Backbone interact. energy: 2.149 local terms energy: -61.255639 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: 2.123 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: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -91.473489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.473489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.473489 (E_RNA) where: Base-Base interactions energy: -32.494 where: short stacking energy: -32.494 Base-Backbone interact. energy: -0.431 local terms energy: -58.549202 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -5.137 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: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -298.216583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.216583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.216583 (E_RNA) where: Base-Base interactions energy: -187.649 where: short stacking energy: -101.238 Base-Backbone interact. energy: 0.198 local terms energy: -110.765711 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -280.249056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.249056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.249056 (E_RNA) where: Base-Base interactions energy: -190.147 where: short stacking energy: -88.204 Base-Backbone interact. energy: -0.106 local terms energy: -89.996823 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -23.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -241.992440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.992440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.992440 (E_RNA) where: Base-Base interactions energy: -162.836 where: short stacking energy: -71.794 Base-Backbone interact. energy: -0.080 local terms energy: -79.076716 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -204.905911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.905911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.905911 (E_RNA) where: Base-Base interactions energy: -120.017 where: short stacking energy: -53.319 Base-Backbone interact. energy: -1.417 local terms energy: -83.471781 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -195.876625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.876625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.876625 (E_RNA) where: Base-Base interactions energy: -121.434 where: short stacking energy: -58.846 Base-Backbone interact. energy: -0.545 local terms energy: -73.897892 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -8.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -109.036840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.036840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.036840 (E_RNA) where: Base-Base interactions energy: -44.447 where: short stacking energy: -25.945 Base-Backbone interact. energy: 0.676 local terms energy: -65.265540 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: 3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -106.676600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.676600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.676600 (E_RNA) where: Base-Base interactions energy: -62.498 where: short stacking energy: -36.540 Base-Backbone interact. energy: 2.511 local terms energy: -46.689401 where: bonds (distance) C4'-P energy: -9.496 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -1.397 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: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -71.461436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.461436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.461436 (E_RNA) where: Base-Base interactions energy: -19.716 where: short stacking energy: -8.679 Base-Backbone interact. energy: 0.008 local terms energy: -51.753333 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -7.965 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: 9.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -304.243750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.243750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.243750 (E_RNA) where: Base-Base interactions energy: -191.736 where: short stacking energy: -98.207 Base-Backbone interact. energy: -0.002 local terms energy: -112.505382 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -292.914885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.914885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.914885 (E_RNA) where: Base-Base interactions energy: -195.804 where: short stacking energy: -78.809 Base-Backbone interact. energy: -0.214 local terms energy: -96.895909 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -228.933049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.933049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.933049 (E_RNA) where: Base-Base interactions energy: -141.900 where: short stacking energy: -62.643 Base-Backbone interact. energy: 0.026 local terms energy: -87.058322 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -197.916409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.916409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.916409 (E_RNA) where: Base-Base interactions energy: -130.632 where: short stacking energy: -58.323 Base-Backbone interact. energy: -0.605 local terms energy: -66.678827 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -11.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -199.362277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.362277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.362277 (E_RNA) where: Base-Base interactions energy: -120.448 where: short stacking energy: -47.606 Base-Backbone interact. energy: -0.194 local terms energy: -78.720214 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -8.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -122.567672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.567672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.567672 (E_RNA) where: Base-Base interactions energy: -53.525 where: short stacking energy: -46.889 Base-Backbone interact. energy: 0.474 local terms energy: -69.516793 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -11.379 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: 4 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -124.943490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.943490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.943490 (E_RNA) where: Base-Base interactions energy: -58.161 where: short stacking energy: -35.308 Base-Backbone interact. energy: -0.060 local terms energy: -66.722390 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: 0.170 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: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -88.464596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.464596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.464596 (E_RNA) where: Base-Base interactions energy: -25.567 where: short stacking energy: -22.870 Base-Backbone interact. energy: -0.083 local terms energy: -62.813881 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: 3.595 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: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -299.821452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.821452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.821452 (E_RNA) where: Base-Base interactions energy: -190.745 where: short stacking energy: -100.583 Base-Backbone interact. energy: -0.007 local terms energy: -109.069157 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -290.580233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.580233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.580233 (E_RNA) where: Base-Base interactions energy: -189.055 where: short stacking energy: -93.531 Base-Backbone interact. energy: -1.241 local terms energy: -100.284306 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -12.498 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: 8 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -234.111586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.111586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.111586 (E_RNA) where: Base-Base interactions energy: -153.500 where: short stacking energy: -66.871 Base-Backbone interact. energy: 4.866 local terms energy: -85.477791 where: bonds (distance) C4'-P energy: -9.173 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -19.183 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: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -213.752389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.752389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.752389 (E_RNA) where: Base-Base interactions energy: -125.500 where: short stacking energy: -51.474 Base-Backbone interact. energy: -1.165 local terms energy: -87.086857 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -15.334 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: 7 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -190.544223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.544223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.544223 (E_RNA) where: Base-Base interactions energy: -107.845 where: short stacking energy: -49.338 Base-Backbone interact. energy: -0.667 local terms energy: -82.032096 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -12.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -101.031600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.031600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.031600 (E_RNA) where: Base-Base interactions energy: -45.954 where: short stacking energy: -32.193 Base-Backbone interact. energy: -0.323 local terms energy: -54.754522 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: 4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -123.048176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.048176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.048176 (E_RNA) where: Base-Base interactions energy: -43.088 where: short stacking energy: -41.255 Base-Backbone interact. energy: -0.293 local terms energy: -79.667332 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -9.643 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: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -96.573306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.573306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.573306 (E_RNA) where: Base-Base interactions energy: -34.723 where: short stacking energy: -24.422 Base-Backbone interact. energy: 1.681 local terms energy: -63.531209 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -306.295809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.295809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.295809 (E_RNA) where: Base-Base interactions energy: -198.793 where: short stacking energy: -93.259 Base-Backbone interact. energy: -0.152 local terms energy: -107.351155 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -291.269412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.269412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.269412 (E_RNA) where: Base-Base interactions energy: -185.983 where: short stacking energy: -102.258 Base-Backbone interact. energy: -0.047 local terms energy: -105.239679 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -240.411408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.411408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.411408 (E_RNA) where: Base-Base interactions energy: -159.217 where: short stacking energy: -67.886 Base-Backbone interact. energy: -0.082 local terms energy: -81.112104 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -218.081565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.081565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.081565 (E_RNA) where: Base-Base interactions energy: -132.386 where: short stacking energy: -60.425 Base-Backbone interact. energy: -0.652 local terms energy: -85.043855 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -10.321 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: 7 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -197.246883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.246883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.246883 (E_RNA) where: Base-Base interactions energy: -128.401 where: short stacking energy: -59.728 Base-Backbone interact. energy: -0.038 local terms energy: -68.807890 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -14.166 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: 4 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -104.341625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.341625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.341625 (E_RNA) where: Base-Base interactions energy: -50.781 where: short stacking energy: -36.092 Base-Backbone interact. energy: -0.377 local terms energy: -53.183512 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -9.261 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -99.726510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.726510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.726510 (E_RNA) where: Base-Base interactions energy: -47.671 where: short stacking energy: -47.671 Base-Backbone interact. energy: -1.275 local terms energy: -50.780781 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: 5.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -85.406759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.406759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.406759 (E_RNA) where: Base-Base interactions energy: -22.990 where: short stacking energy: -22.990 Base-Backbone interact. energy: -0.144 local terms energy: -62.272793 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -4.874 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: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -312.105342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.105342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.105342 (E_RNA) where: Base-Base interactions energy: -205.647 where: short stacking energy: -92.846 Base-Backbone interact. energy: -0.226 local terms energy: -106.232195 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -14.521 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: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -289.337791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.337791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.337791 (E_RNA) where: Base-Base interactions energy: -179.677 where: short stacking energy: -101.421 Base-Backbone interact. energy: -0.067 local terms energy: -109.593167 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -33.493 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: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -241.362708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.362708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.362708 (E_RNA) where: Base-Base interactions energy: -151.263 where: short stacking energy: -75.757 Base-Backbone interact. energy: -0.182 local terms energy: -89.917445 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -19.355 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: 237 Temperature: 1.092857 Total energy: -202.230150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.230150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.230150 (E_RNA) where: Base-Base interactions energy: -122.588 where: short stacking energy: -65.128 Base-Backbone interact. energy: -0.173 local terms energy: -79.468767 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -12.726 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: 237 Temperature: 1.157143 Total energy: -204.258382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.258382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.258382 (E_RNA) where: Base-Base interactions energy: -116.886 where: short stacking energy: -58.114 Base-Backbone interact. energy: -0.171 local terms energy: -87.201455 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -15.990 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: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -97.967641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.967641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.967641 (E_RNA) where: Base-Base interactions energy: -25.570 where: short stacking energy: -25.457 Base-Backbone interact. energy: -0.709 local terms energy: -71.688561 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -93.280979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.280979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.280979 (E_RNA) where: Base-Base interactions energy: -27.475 where: short stacking energy: -25.781 Base-Backbone interact. energy: -0.513 local terms energy: -65.293404 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: 3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -81.350483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.350483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.350483 (E_RNA) where: Base-Base interactions energy: -27.408 where: short stacking energy: -23.299 Base-Backbone interact. energy: -0.263 local terms energy: -53.679484 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: 5.134 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: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -304.757560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.757560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.757560 (E_RNA) where: Base-Base interactions energy: -191.280 where: short stacking energy: -87.784 Base-Backbone interact. energy: -0.027 local terms energy: -113.450913 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -289.084086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.084086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.084086 (E_RNA) where: Base-Base interactions energy: -174.992 where: short stacking energy: -97.550 Base-Backbone interact. energy: -0.000 local terms energy: -114.091318 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -233.420531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.420531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.420531 (E_RNA) where: Base-Base interactions energy: -141.086 where: short stacking energy: -59.523 Base-Backbone interact. energy: -0.255 local terms energy: -92.079346 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -211.719290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.719290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.719290 (E_RNA) where: Base-Base interactions energy: -132.556 where: short stacking energy: -57.570 Base-Backbone interact. energy: -0.282 local terms energy: -78.881014 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -12.244 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: 238 Temperature: 1.157143 Total energy: -194.993775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.993775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.993775 (E_RNA) where: Base-Base interactions energy: -118.916 where: short stacking energy: -40.245 Base-Backbone interact. energy: -0.124 local terms energy: -75.954219 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -8.476 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: 1 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -93.728593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.728593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.728593 (E_RNA) where: Base-Base interactions energy: -25.906 where: short stacking energy: -25.906 Base-Backbone interact. energy: 0.094 local terms energy: -67.915836 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -80.377473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.377473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.377473 (E_RNA) where: Base-Base interactions energy: -25.024 where: short stacking energy: -23.769 Base-Backbone interact. energy: -0.276 local terms energy: -55.078067 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: 5.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -81.961005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.961005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.961005 (E_RNA) where: Base-Base interactions energy: -23.107 where: short stacking energy: -23.107 Base-Backbone interact. energy: -1.362 local terms energy: -57.491301 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -307.554661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.554661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.554661 (E_RNA) where: Base-Base interactions energy: -200.851 where: short stacking energy: -95.500 Base-Backbone interact. energy: -0.383 local terms energy: -106.320812 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -292.459108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.459108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.459108 (E_RNA) where: Base-Base interactions energy: -188.059 where: short stacking energy: -105.320 Base-Backbone interact. energy: -0.116 local terms energy: -104.284167 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -239.034643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.034643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.034643 (E_RNA) where: Base-Base interactions energy: -156.531 where: short stacking energy: -60.176 Base-Backbone interact. energy: -0.073 local terms energy: -82.430792 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -12.679 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: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -202.677684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.677684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.677684 (E_RNA) where: Base-Base interactions energy: -123.378 where: short stacking energy: -59.710 Base-Backbone interact. energy: -0.252 local terms energy: -79.047742 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -13.267 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: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -196.319578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.319578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.319578 (E_RNA) where: Base-Base interactions energy: -122.366 where: short stacking energy: -48.951 Base-Backbone interact. energy: -0.255 local terms energy: -73.698606 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -8.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -90.553466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.553466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.553466 (E_RNA) where: Base-Base interactions energy: -35.997 where: short stacking energy: -35.985 Base-Backbone interact. energy: -0.033 local terms energy: -54.523791 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -11.055 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -93.307365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.307365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.307365 (E_RNA) where: Base-Base interactions energy: -35.230 where: short stacking energy: -35.083 Base-Backbone interact. energy: -0.017 local terms energy: -58.060358 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -8.145 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: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -85.548382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.548382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.548382 (E_RNA) where: Base-Base interactions energy: -21.912 where: short stacking energy: -21.372 Base-Backbone interact. energy: -0.347 local terms energy: -63.289167 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -321.290486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.290486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.290486 (E_RNA) where: Base-Base interactions energy: -211.812 where: short stacking energy: -100.878 Base-Backbone interact. energy: -0.017 local terms energy: -109.461909 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -292.731326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.731326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.731326 (E_RNA) where: Base-Base interactions energy: -182.050 where: short stacking energy: -103.044 Base-Backbone interact. energy: -0.280 local terms energy: -110.401285 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -32.785 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: 8 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -236.002857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.002857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.002857 (E_RNA) where: Base-Base interactions energy: -149.458 where: short stacking energy: -64.351 Base-Backbone interact. energy: -0.231 local terms energy: -86.313620 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -11.735 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: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -202.066886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.066886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.066886 (E_RNA) where: Base-Base interactions energy: -125.415 where: short stacking energy: -54.920 Base-Backbone interact. energy: 2.645 local terms energy: -79.297455 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -8.311 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: 2 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -196.003198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.003198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.003198 (E_RNA) where: Base-Base interactions energy: -118.646 where: short stacking energy: -51.315 Base-Backbone interact. energy: -0.018 local terms energy: -77.339138 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -8.577 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: 240 Temperature: 1.221429 Total energy: -87.798305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.798305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.798305 (E_RNA) where: Base-Base interactions energy: -25.649 where: short stacking energy: -24.545 Base-Backbone interact. energy: 0.640 local terms energy: -62.789392 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: 4.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -88.839573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.839573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.839573 (E_RNA) where: Base-Base interactions energy: -24.417 where: short stacking energy: -20.177 Base-Backbone interact. energy: -0.133 local terms energy: -64.289977 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: 1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -109.437363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.437363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.437363 (E_RNA) where: Base-Base interactions energy: -32.022 where: short stacking energy: -32.022 Base-Backbone interact. energy: -0.846 local terms energy: -76.569627 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -6.827 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: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -317.667260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.667260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.667260 (E_RNA) where: Base-Base interactions energy: -216.546 where: short stacking energy: -90.749 Base-Backbone interact. energy: -0.141 local terms energy: -100.980392 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -288.623766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.623766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.623766 (E_RNA) where: Base-Base interactions energy: -180.722 where: short stacking energy: -105.875 Base-Backbone interact. energy: -0.025 local terms energy: -107.876294 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -31.661 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: 8 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -237.959301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.959301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.959301 (E_RNA) where: Base-Base interactions energy: -162.088 where: short stacking energy: -71.905 Base-Backbone interact. energy: 0.467 local terms energy: -76.338120 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -219.777189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.777189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.777189 (E_RNA) where: Base-Base interactions energy: -135.623 where: short stacking energy: -65.573 Base-Backbone interact. energy: -0.683 local terms energy: -83.470559 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -13.730 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: 2 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -207.178640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.178640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.178640 (E_RNA) where: Base-Base interactions energy: -130.344 where: short stacking energy: -65.135 Base-Backbone interact. energy: 0.984 local terms energy: -77.818852 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -13.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -95.189365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.189365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.189365 (E_RNA) where: Base-Base interactions energy: -22.105 where: short stacking energy: -20.543 Base-Backbone interact. energy: -0.395 local terms energy: -72.688890 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -0.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -96.632866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.632866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.632866 (E_RNA) where: Base-Base interactions energy: -31.510 where: short stacking energy: -28.645 Base-Backbone interact. energy: -0.526 local terms energy: -64.596380 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -102.081149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.081149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.081149 (E_RNA) where: Base-Base interactions energy: -42.736 where: short stacking energy: -31.058 Base-Backbone interact. energy: -0.107 local terms energy: -59.237928 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -321.754215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.754215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.754215 (E_RNA) where: Base-Base interactions energy: -216.602 where: short stacking energy: -91.109 Base-Backbone interact. energy: -1.208 local terms energy: -103.944747 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -281.781995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.781995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.781995 (E_RNA) where: Base-Base interactions energy: -178.268 where: short stacking energy: -87.671 Base-Backbone interact. energy: -0.086 local terms energy: -103.428121 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -224.037908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.037908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.037908 (E_RNA) where: Base-Base interactions energy: -138.766 where: short stacking energy: -64.925 Base-Backbone interact. energy: -0.503 local terms energy: -84.768517 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -11.740 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: 8 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -225.417055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.417055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.417055 (E_RNA) where: Base-Base interactions energy: -155.415 where: short stacking energy: -64.792 Base-Backbone interact. energy: 0.015 local terms energy: -70.017277 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -5.504 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: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -206.067850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.067850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.067850 (E_RNA) where: Base-Base interactions energy: -119.332 where: short stacking energy: -54.656 Base-Backbone interact. energy: -0.964 local terms energy: -85.772331 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -12.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -103.997979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.997979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.997979 (E_RNA) where: Base-Base interactions energy: -39.462 where: short stacking energy: -35.728 Base-Backbone interact. energy: 1.041 local terms energy: -65.576850 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -6.190 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: 1 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -104.749621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.749621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.749621 (E_RNA) where: Base-Base interactions energy: -39.945 where: short stacking energy: -26.087 Base-Backbone interact. energy: -0.514 local terms energy: -64.291172 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -80.231575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.231575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.231575 (E_RNA) where: Base-Base interactions energy: -19.638 where: short stacking energy: -19.638 Base-Backbone interact. energy: -0.173 local terms energy: -60.420790 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: 1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -332.697993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.697993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.697993 (E_RNA) where: Base-Base interactions energy: -227.019 where: short stacking energy: -105.937 Base-Backbone interact. energy: -0.351 local terms energy: -105.328837 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -288.694671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.694671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.694671 (E_RNA) where: Base-Base interactions energy: -181.047 where: short stacking energy: -94.704 Base-Backbone interact. energy: -0.005 local terms energy: -107.643299 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -220.038698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.038698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.038698 (E_RNA) where: Base-Base interactions energy: -141.526 where: short stacking energy: -66.423 Base-Backbone interact. energy: -1.216 local terms energy: -77.296126 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -203.794442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.794442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.794442 (E_RNA) where: Base-Base interactions energy: -126.730 where: short stacking energy: -59.472 Base-Backbone interact. energy: -1.112 local terms energy: -75.952597 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -234.520394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.520394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.520394 (E_RNA) where: Base-Base interactions energy: -156.757 where: short stacking energy: -72.173 Base-Backbone interact. energy: -0.198 local terms energy: -77.564917 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -9.903 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -98.948782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.948782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.948782 (E_RNA) where: Base-Base interactions energy: -44.018 where: short stacking energy: -21.419 Base-Backbone interact. energy: -1.251 local terms energy: -53.679344 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: 9.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -84.256773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.256773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.256773 (E_RNA) where: Base-Base interactions energy: -29.022 where: short stacking energy: -22.038 Base-Backbone interact. energy: -0.638 local terms energy: -54.597391 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -10.671 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: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -73.668348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.668348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.668348 (E_RNA) where: Base-Base interactions energy: -19.197 where: short stacking energy: -19.197 Base-Backbone interact. energy: -0.213 local terms energy: -54.258047 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: 3.702 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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -322.863338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.863338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.863338 (E_RNA) where: Base-Base interactions energy: -219.696 where: short stacking energy: -99.819 Base-Backbone interact. energy: -0.580 local terms energy: -102.587409 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -15.673 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: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -285.908497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.908497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.908497 (E_RNA) where: Base-Base interactions energy: -184.578 where: short stacking energy: -102.730 Base-Backbone interact. energy: -0.039 local terms energy: -101.291407 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -224.639696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.639696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.639696 (E_RNA) where: Base-Base interactions energy: -137.758 where: short stacking energy: -61.598 Base-Backbone interact. energy: -0.285 local terms energy: -86.596837 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -202.113209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.113209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.113209 (E_RNA) where: Base-Base interactions energy: -124.966 where: short stacking energy: -42.955 Base-Backbone interact. energy: -0.312 local terms energy: -76.834614 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -6.534 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: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -205.925294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.925294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.925294 (E_RNA) where: Base-Base interactions energy: -132.169 where: short stacking energy: -53.027 Base-Backbone interact. energy: -0.320 local terms energy: -73.436304 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -10.828 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: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -108.989042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.989042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.989042 (E_RNA) where: Base-Base interactions energy: -39.684 where: short stacking energy: -24.106 Base-Backbone interact. energy: -0.596 local terms energy: -68.709879 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -0.125 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: 4 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -89.655830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.655830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.655830 (E_RNA) where: Base-Base interactions energy: -37.754 where: short stacking energy: -20.443 Base-Backbone interact. energy: -0.795 local terms energy: -51.106744 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -3.025 flat angles P-C4'-P energy: -9.808 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: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -91.295077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.295077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.295077 (E_RNA) where: Base-Base interactions energy: -28.458 where: short stacking energy: -28.458 Base-Backbone interact. energy: -0.293 local terms energy: -62.543910 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: 4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -325.110387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.110387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.110387 (E_RNA) where: Base-Base interactions energy: -218.421 where: short stacking energy: -100.960 Base-Backbone interact. energy: -0.618 local terms energy: -106.071733 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -29.233 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: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -237.725726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.725726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.725726 (E_RNA) where: Base-Base interactions energy: -155.386 where: short stacking energy: -66.459 Base-Backbone interact. energy: -1.038 local terms energy: -81.301758 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -11.894 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: 3 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -272.508834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.508834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.508834 (E_RNA) where: Base-Base interactions energy: -172.398 where: short stacking energy: -92.184 Base-Backbone interact. energy: -0.044 local terms energy: -100.067480 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -231.957550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.957550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.957550 (E_RNA) where: Base-Base interactions energy: -146.371 where: short stacking energy: -60.851 Base-Backbone interact. energy: -0.128 local terms energy: -85.458621 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -12.845 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: 2 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -198.205045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.205045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.205045 (E_RNA) where: Base-Base interactions energy: -120.797 where: short stacking energy: -52.605 Base-Backbone interact. energy: -0.277 local terms energy: -77.131374 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -108.725294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.725294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.725294 (E_RNA) where: Base-Base interactions energy: -43.752 where: short stacking energy: -22.569 Base-Backbone interact. energy: -0.924 local terms energy: -64.049758 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: 2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -148.376824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.376824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.376824 (E_RNA) where: Base-Base interactions energy: -70.442 where: short stacking energy: -45.317 Base-Backbone interact. energy: 0.955 local terms energy: -78.889749 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -9.924 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: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -90.188748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.188748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.188748 (E_RNA) where: Base-Base interactions energy: -27.544 where: short stacking energy: -21.284 Base-Backbone interact. energy: 0.089 local terms energy: -62.733265 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: 2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -323.853170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.853170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.853170 (E_RNA) where: Base-Base interactions energy: -212.814 where: short stacking energy: -104.374 Base-Backbone interact. energy: -0.088 local terms energy: -110.951459 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -19.429 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: 7 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -222.642081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.642081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.642081 (E_RNA) where: Base-Base interactions energy: -137.101 where: short stacking energy: -62.839 Base-Backbone interact. energy: -0.564 local terms energy: -84.977407 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -269.714870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.714870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.714870 (E_RNA) where: Base-Base interactions energy: -160.620 where: short stacking energy: -78.923 Base-Backbone interact. energy: 0.015 local terms energy: -109.109871 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -224.522842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.522842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.522842 (E_RNA) where: Base-Base interactions energy: -150.792 where: short stacking energy: -63.640 Base-Backbone interact. energy: -0.829 local terms energy: -72.902237 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -17.869 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: 2 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -194.934668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.934668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.934668 (E_RNA) where: Base-Base interactions energy: -117.823 where: short stacking energy: -57.151 Base-Backbone interact. energy: 0.267 local terms energy: -77.379049 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -12.008 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: 4 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -99.421318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.421318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.421318 (E_RNA) where: Base-Base interactions energy: -37.866 where: short stacking energy: -21.421 Base-Backbone interact. energy: -0.654 local terms energy: -60.901494 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: 4.684 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: 246 Temperature: 1.285714 Total energy: -103.817563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.817563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.817563 (E_RNA) where: Base-Base interactions energy: -36.928 where: short stacking energy: -36.755 Base-Backbone interact. energy: -0.160 local terms energy: -66.729848 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -115.604240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.604240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.604240 (E_RNA) where: Base-Base interactions energy: -54.521 where: short stacking energy: -30.725 Base-Backbone interact. energy: 1.376 local terms energy: -62.459416 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -7.007 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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -317.484411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.484411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.484411 (E_RNA) where: Base-Base interactions energy: -210.094 where: short stacking energy: -93.227 Base-Backbone interact. energy: 0.330 local terms energy: -107.720250 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -268.549816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.549816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.549816 (E_RNA) where: Base-Base interactions energy: -170.551 where: short stacking energy: -95.497 Base-Backbone interact. energy: -0.595 local terms energy: -97.403363 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -225.012500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.012500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.012500 (E_RNA) where: Base-Base interactions energy: -146.551 where: short stacking energy: -68.938 Base-Backbone interact. energy: -0.032 local terms energy: -78.429321 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -13.132 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: 8 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -248.109046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.109046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.109046 (E_RNA) where: Base-Base interactions energy: -159.179 where: short stacking energy: -70.948 Base-Backbone interact. energy: -0.145 local terms energy: -88.784964 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -203.553948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.553948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.553948 (E_RNA) where: Base-Base interactions energy: -127.783 where: short stacking energy: -62.188 Base-Backbone interact. energy: 2.279 local terms energy: -78.050101 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -9.381 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: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -84.961019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.961019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.961019 (E_RNA) where: Base-Base interactions energy: -33.469 where: short stacking energy: -22.487 Base-Backbone interact. energy: 1.063 local terms energy: -52.555334 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: 8.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -85.929180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.929180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.929180 (E_RNA) where: Base-Base interactions energy: -29.005 where: short stacking energy: -21.376 Base-Backbone interact. energy: -0.201 local terms energy: -56.723237 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -8.894 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -83.968966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.968966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.968966 (E_RNA) where: Base-Base interactions energy: -47.046 where: short stacking energy: -20.473 Base-Backbone interact. energy: 1.350 local terms energy: -38.272776 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -9.489 flat angles P-C4'-P energy: -5.083 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: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -306.456446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.456446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.456446 (E_RNA) where: Base-Base interactions energy: -211.174 where: short stacking energy: -99.333 Base-Backbone interact. energy: -0.151 local terms energy: -95.131551 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -13.053 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: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -277.373705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.373705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.373705 (E_RNA) where: Base-Base interactions energy: -181.812 where: short stacking energy: -101.139 Base-Backbone interact. energy: -0.040 local terms energy: -95.521611 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -260.196787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.196787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.196787 (E_RNA) where: Base-Base interactions energy: -174.504 where: short stacking energy: -68.143 Base-Backbone interact. energy: 0.322 local terms energy: -86.015149 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -234.911939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.911939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.911939 (E_RNA) where: Base-Base interactions energy: -155.994 where: short stacking energy: -72.963 Base-Backbone interact. energy: -0.538 local terms energy: -78.380075 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -17.080 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: 2 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -199.345647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.345647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.345647 (E_RNA) where: Base-Base interactions energy: -125.324 where: short stacking energy: -54.671 Base-Backbone interact. energy: -0.117 local terms energy: -73.905138 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -91.476623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.476623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.476623 (E_RNA) where: Base-Base interactions energy: -29.547 where: short stacking energy: -29.547 Base-Backbone interact. energy: 0.376 local terms energy: -62.306349 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -87.675680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.675680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.675680 (E_RNA) where: Base-Base interactions energy: -26.183 where: short stacking energy: -14.042 Base-Backbone interact. energy: -1.158 local terms energy: -60.335431 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: 9.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -92.711530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.711530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.711530 (E_RNA) where: Base-Base interactions energy: -36.583 where: short stacking energy: -25.085 Base-Backbone interact. energy: -0.123 local terms energy: -56.005969 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -3.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -305.193686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.193686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.193686 (E_RNA) where: Base-Base interactions energy: -196.568 where: short stacking energy: -87.784 Base-Backbone interact. energy: -0.274 local terms energy: -108.351452 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -284.102596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.102596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.102596 (E_RNA) where: Base-Base interactions energy: -187.016 where: short stacking energy: -99.073 Base-Backbone interact. energy: 0.939 local terms energy: -98.025857 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -255.692502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.692502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.692502 (E_RNA) where: Base-Base interactions energy: -163.555 where: short stacking energy: -67.830 Base-Backbone interact. energy: -1.573 local terms energy: -90.565058 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -228.819557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.819557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.819557 (E_RNA) where: Base-Base interactions energy: -146.951 where: short stacking energy: -65.663 Base-Backbone interact. energy: -0.519 local terms energy: -81.349888 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -189.179311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.179311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.179311 (E_RNA) where: Base-Base interactions energy: -121.439 where: short stacking energy: -49.733 Base-Backbone interact. energy: 0.616 local terms energy: -68.356055 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -90.005085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.005085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.005085 (E_RNA) where: Base-Base interactions energy: -28.193 where: short stacking energy: -28.193 Base-Backbone interact. energy: 1.245 local terms energy: -63.056203 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: 2.124 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: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -98.278173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.278173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.278173 (E_RNA) where: Base-Base interactions energy: -32.542 where: short stacking energy: -30.112 Base-Backbone interact. energy: -0.261 local terms energy: -65.475055 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: 0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -113.936534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.936534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.936534 (E_RNA) where: Base-Base interactions energy: -46.522 where: short stacking energy: -38.184 Base-Backbone interact. energy: -0.186 local terms energy: -67.228621 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -316.823869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.823869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.823869 (E_RNA) where: Base-Base interactions energy: -206.144 where: short stacking energy: -87.809 Base-Backbone interact. energy: -0.211 local terms energy: -110.468842 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -28.368 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: 3 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -282.368544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.368544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.368544 (E_RNA) where: Base-Base interactions energy: -184.337 where: short stacking energy: -95.547 Base-Backbone interact. energy: 0.514 local terms energy: -98.545331 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -28.536 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: 8 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -251.643831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.643831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.643831 (E_RNA) where: Base-Base interactions energy: -167.069 where: short stacking energy: -73.520 Base-Backbone interact. energy: -0.760 local terms energy: -83.814694 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -222.113190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.113190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.113190 (E_RNA) where: Base-Base interactions energy: -135.726 where: short stacking energy: -66.073 Base-Backbone interact. energy: -0.520 local terms energy: -85.867155 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -12.756 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: 2 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -195.210090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.210090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.210090 (E_RNA) where: Base-Base interactions energy: -123.046 where: short stacking energy: -56.334 Base-Backbone interact. energy: -1.077 local terms energy: -71.086359 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -94.141587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.141587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.141587 (E_RNA) where: Base-Base interactions energy: -31.318 where: short stacking energy: -31.318 Base-Backbone interact. energy: -0.324 local terms energy: -62.499458 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: 5.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -93.498310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.498310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.498310 (E_RNA) where: Base-Base interactions energy: -25.132 where: short stacking energy: -25.132 Base-Backbone interact. energy: -0.253 local terms energy: -68.112721 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -7.784 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -80.585049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.585049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.585049 (E_RNA) where: Base-Base interactions energy: -24.234 where: short stacking energy: -23.365 Base-Backbone interact. energy: -0.160 local terms energy: -56.190203 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: 0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -303.350194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.350194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.350194 (E_RNA) where: Base-Base interactions energy: -197.543 where: short stacking energy: -100.452 Base-Backbone interact. energy: 0.984 local terms energy: -106.790953 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -281.145585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.145585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.145585 (E_RNA) where: Base-Base interactions energy: -183.494 where: short stacking energy: -96.258 Base-Backbone interact. energy: -0.085 local terms energy: -97.566908 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -246.181734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.181734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.181734 (E_RNA) where: Base-Base interactions energy: -167.169 where: short stacking energy: -66.163 Base-Backbone interact. energy: -0.201 local terms energy: -78.811708 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -15.703 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: 7 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -195.485439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.485439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.485439 (E_RNA) where: Base-Base interactions energy: -115.231 where: short stacking energy: -50.617 Base-Backbone interact. energy: -1.773 local terms energy: -78.481907 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -12.287 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: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -178.830540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.830540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.830540 (E_RNA) where: Base-Base interactions energy: -109.139 where: short stacking energy: -46.973 Base-Backbone interact. energy: -0.105 local terms energy: -69.586645 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -95.483133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.483133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.483133 (E_RNA) where: Base-Base interactions energy: -30.180 where: short stacking energy: -29.694 Base-Backbone interact. energy: 0.033 local terms energy: -65.335845 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: 3.084 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: 5 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -88.668172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.668172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.668172 (E_RNA) where: Base-Base interactions energy: -21.991 where: short stacking energy: -22.011 Base-Backbone interact. energy: -0.146 local terms energy: -66.531710 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: 5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -80.184773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.184773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.184773 (E_RNA) where: Base-Base interactions energy: -28.905 where: short stacking energy: -21.757 Base-Backbone interact. energy: -0.115 local terms energy: -51.165050 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: 1.552 tors. eta vs tors. theta energy: 0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -303.569980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.569980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.569980 (E_RNA) where: Base-Base interactions energy: -193.733 where: short stacking energy: -95.310 Base-Backbone interact. energy: -0.196 local terms energy: -109.641824 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -277.471579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.471579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.471579 (E_RNA) where: Base-Base interactions energy: -175.976 where: short stacking energy: -95.899 Base-Backbone interact. energy: -0.003 local terms energy: -101.492930 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -28.674 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: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -245.825136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.825136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.825136 (E_RNA) where: Base-Base interactions energy: -161.140 where: short stacking energy: -59.451 Base-Backbone interact. energy: -0.784 local terms energy: -83.900258 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -13.618 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: 252 Temperature: 1.092857 Total energy: -183.570695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.570695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.570695 (E_RNA) where: Base-Base interactions energy: -115.320 where: short stacking energy: -42.173 Base-Backbone interact. energy: -0.062 local terms energy: -68.188523 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -188.070095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.070095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.070095 (E_RNA) where: Base-Base interactions energy: -110.948 where: short stacking energy: -57.243 Base-Backbone interact. energy: -0.532 local terms energy: -76.590414 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -115.563103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.563103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.563103 (E_RNA) where: Base-Base interactions energy: -38.682 where: short stacking energy: -37.879 Base-Backbone interact. energy: -0.219 local terms energy: -76.661870 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -4.084 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: 1 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -87.354625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.354625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.354625 (E_RNA) where: Base-Base interactions energy: -24.741 where: short stacking energy: -23.037 Base-Backbone interact. energy: -0.202 local terms energy: -62.411457 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -9.199 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: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -80.014878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.014878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.014878 (E_RNA) where: Base-Base interactions energy: -19.042 where: short stacking energy: -17.301 Base-Backbone interact. energy: -0.097 local terms energy: -60.875919 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: 2.132 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: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -300.277203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.277203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.277203 (E_RNA) where: Base-Base interactions energy: -187.588 where: short stacking energy: -92.853 Base-Backbone interact. energy: -0.099 local terms energy: -112.590603 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -32.400 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: 3 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -281.672150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.672150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.672150 (E_RNA) where: Base-Base interactions energy: -184.835 where: short stacking energy: -95.725 Base-Backbone interact. energy: -0.092 local terms energy: -96.744789 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -244.225793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.225793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.225793 (E_RNA) where: Base-Base interactions energy: -154.012 where: short stacking energy: -68.007 Base-Backbone interact. energy: -1.448 local terms energy: -88.766594 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -15.880 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: 253 Temperature: 1.092857 Total energy: -198.416293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.416293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.416293 (E_RNA) where: Base-Base interactions energy: -117.465 where: short stacking energy: -51.005 Base-Backbone interact. energy: -0.773 local terms energy: -80.177586 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -9.200 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: 253 Temperature: 1.157143 Total energy: -188.914101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.914101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.914101 (E_RNA) where: Base-Base interactions energy: -114.975 where: short stacking energy: -55.629 Base-Backbone interact. energy: -0.461 local terms energy: -73.477236 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -11.204 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: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -108.199287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.199287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.199287 (E_RNA) where: Base-Base interactions energy: -43.040 where: short stacking energy: -42.687 Base-Backbone interact. energy: -0.337 local terms energy: -64.822745 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: 0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -105.063152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.063152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.063152 (E_RNA) where: Base-Base interactions energy: -37.163 where: short stacking energy: -37.163 Base-Backbone interact. energy: -0.311 local terms energy: -67.589254 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -2.986 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: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -93.425653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.425653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.425653 (E_RNA) where: Base-Base interactions energy: -28.490 where: short stacking energy: -28.490 Base-Backbone interact. energy: 0.302 local terms energy: -65.237311 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: 3.055 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: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -304.354560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.354560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.354560 (E_RNA) where: Base-Base interactions energy: -201.915 where: short stacking energy: -106.822 Base-Backbone interact. energy: -0.440 local terms energy: -101.998762 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -12.212 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: 3 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -265.938463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.938463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.938463 (E_RNA) where: Base-Base interactions energy: -167.141 where: short stacking energy: -88.236 Base-Backbone interact. energy: -0.088 local terms energy: -98.709376 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -28.001 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: 254 Temperature: 1.028571 Total energy: -265.508345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.508345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.508345 (E_RNA) where: Base-Base interactions energy: -177.389 where: short stacking energy: -76.073 Base-Backbone interact. energy: -0.158 local terms energy: -87.961091 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -18.209 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: 2 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -187.036267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.036267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.036267 (E_RNA) where: Base-Base interactions energy: -103.538 where: short stacking energy: -48.320 Base-Backbone interact. energy: -0.199 local terms energy: -83.299537 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -194.938719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.938719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.938719 (E_RNA) where: Base-Base interactions energy: -110.298 where: short stacking energy: -45.503 Base-Backbone interact. energy: -1.652 local terms energy: -82.987777 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -101.651918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.651918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.651918 (E_RNA) where: Base-Base interactions energy: -31.925 where: short stacking energy: -29.365 Base-Backbone interact. energy: 3.362 local terms energy: -73.088554 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -82.672673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.672673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.672673 (E_RNA) where: Base-Base interactions energy: -29.778 where: short stacking energy: -28.228 Base-Backbone interact. energy: -0.010 local terms energy: -52.884985 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -3.847 tors. eta vs tors. theta energy: 1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -87.259203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.259203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.259203 (E_RNA) where: Base-Base interactions energy: -37.719 where: short stacking energy: -27.242 Base-Backbone interact. energy: -0.231 local terms energy: -49.309275 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -3.320 tors. eta vs tors. theta energy: 5.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -308.115987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.115987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.115987 (E_RNA) where: Base-Base interactions energy: -196.492 where: short stacking energy: -94.906 Base-Backbone interact. energy: -0.341 local terms energy: -111.282845 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -263.168256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.168256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.168256 (E_RNA) where: Base-Base interactions energy: -171.843 where: short stacking energy: -74.851 Base-Backbone interact. energy: -0.959 local terms energy: -90.365948 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -18.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -249.503446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.503446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.503446 (E_RNA) where: Base-Base interactions energy: -151.568 where: short stacking energy: -75.679 Base-Backbone interact. energy: -0.012 local terms energy: -97.923493 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -176.357444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.357444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.357444 (E_RNA) where: Base-Base interactions energy: -108.579 where: short stacking energy: -48.840 Base-Backbone interact. energy: 0.517 local terms energy: -68.295248 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -2.834 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -213.353014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.353014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.353014 (E_RNA) where: Base-Base interactions energy: -133.202 where: short stacking energy: -54.615 Base-Backbone interact. energy: 3.480 local terms energy: -83.631262 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -9.630 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: 255 Temperature: 1.221429 Total energy: -116.746982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.746982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.746982 (E_RNA) where: Base-Base interactions energy: -42.824 where: short stacking energy: -42.436 Base-Backbone interact. energy: -0.195 local terms energy: -73.728668 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -95.997339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.997339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.997339 (E_RNA) where: Base-Base interactions energy: -31.336 where: short stacking energy: -23.814 Base-Backbone interact. energy: 0.024 local terms energy: -64.685181 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -4.290 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: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -82.359938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.359938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.359938 (E_RNA) where: Base-Base interactions energy: -28.744 where: short stacking energy: -23.990 Base-Backbone interact. energy: 1.313 local terms energy: -54.929113 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: 6.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -269.462266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.462266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.462266 (E_RNA) where: Base-Base interactions energy: -172.420 where: short stacking energy: -81.053 Base-Backbone interact. energy: -0.003 local terms energy: -97.039097 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -310.147542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.147542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.147542 (E_RNA) where: Base-Base interactions energy: -201.697 where: short stacking energy: -99.939 Base-Backbone interact. energy: -0.299 local terms energy: -108.151897 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -271.503485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.503485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.503485 (E_RNA) where: Base-Base interactions energy: -176.680 where: short stacking energy: -85.218 Base-Backbone interact. energy: -0.372 local terms energy: -94.451931 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -182.857112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.857112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.857112 (E_RNA) where: Base-Base interactions energy: -111.871 where: short stacking energy: -48.417 Base-Backbone interact. energy: -0.218 local terms energy: -70.768239 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -212.053242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.053242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.053242 (E_RNA) where: Base-Base interactions energy: -138.068 where: short stacking energy: -58.425 Base-Backbone interact. energy: -2.738 local terms energy: -71.247271 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -13.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -114.338394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.338394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.338394 (E_RNA) where: Base-Base interactions energy: -43.406 where: short stacking energy: -43.406 Base-Backbone interact. energy: -0.102 local terms energy: -70.830410 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -6.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -88.657255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.657255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.657255 (E_RNA) where: Base-Base interactions energy: -37.379 where: short stacking energy: -28.976 Base-Backbone interact. energy: 1.538 local terms energy: -52.815667 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: 7.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -88.196232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.196232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.196232 (E_RNA) where: Base-Base interactions energy: -27.349 where: short stacking energy: -21.565 Base-Backbone interact. energy: -0.597 local terms energy: -60.249614 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: 7.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -285.178421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.178421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.178421 (E_RNA) where: Base-Base interactions energy: -189.653 where: short stacking energy: -85.082 Base-Backbone interact. energy: -1.939 local terms energy: -93.586834 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -275.907401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.907401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.907401 (E_RNA) where: Base-Base interactions energy: -186.557 where: short stacking energy: -93.433 Base-Backbone interact. energy: -0.320 local terms energy: -89.030926 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -255.938517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.938517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.938517 (E_RNA) where: Base-Base interactions energy: -162.904 where: short stacking energy: -81.108 Base-Backbone interact. energy: -0.169 local terms energy: -92.865521 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -223.881486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.881486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.881486 (E_RNA) where: Base-Base interactions energy: -134.131 where: short stacking energy: -61.782 Base-Backbone interact. energy: -2.076 local terms energy: -87.674980 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -14.282 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: 2 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -180.682885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.682885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.682885 (E_RNA) where: Base-Base interactions energy: -109.609 where: short stacking energy: -48.132 Base-Backbone interact. energy: -0.038 local terms energy: -71.036304 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -95.606733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.606733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.606733 (E_RNA) where: Base-Base interactions energy: -26.849 where: short stacking energy: -26.849 Base-Backbone interact. energy: 0.144 local terms energy: -68.901698 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: 1.170 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: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -97.520950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.520950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.520950 (E_RNA) where: Base-Base interactions energy: -35.954 where: short stacking energy: -32.934 Base-Backbone interact. energy: -0.092 local terms energy: -61.475267 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: 0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -78.469860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.469860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.469860 (E_RNA) where: Base-Base interactions energy: -20.633 where: short stacking energy: -19.086 Base-Backbone interact. energy: -0.829 local terms energy: -57.008357 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: 4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -280.501663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.501663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.501663 (E_RNA) where: Base-Base interactions energy: -186.587 where: short stacking energy: -84.407 Base-Backbone interact. energy: -0.008 local terms energy: -93.906832 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -285.737271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.737271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.737271 (E_RNA) where: Base-Base interactions energy: -185.223 where: short stacking energy: -94.391 Base-Backbone interact. energy: -0.813 local terms energy: -99.702028 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -263.253634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.253634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.253634 (E_RNA) where: Base-Base interactions energy: -170.188 where: short stacking energy: -82.988 Base-Backbone interact. energy: 0.090 local terms energy: -93.155358 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -188.946540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.946540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.946540 (E_RNA) where: Base-Base interactions energy: -121.706 where: short stacking energy: -51.960 Base-Backbone interact. energy: -0.506 local terms energy: -66.734068 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -193.269563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.269563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.269563 (E_RNA) where: Base-Base interactions energy: -119.827 where: short stacking energy: -64.899 Base-Backbone interact. energy: 2.330 local terms energy: -75.772449 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -88.226748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.226748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.226748 (E_RNA) where: Base-Base interactions energy: -29.088 where: short stacking energy: -25.468 Base-Backbone interact. energy: 0.345 local terms energy: -59.483062 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -10.953 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: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -85.853768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.853768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.853768 (E_RNA) where: Base-Base interactions energy: -30.365 where: short stacking energy: -28.438 Base-Backbone interact. energy: -0.152 local terms energy: -55.336817 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: 5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -98.604243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.604243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.604243 (E_RNA) where: Base-Base interactions energy: -31.941 where: short stacking energy: -31.362 Base-Backbone interact. energy: 0.275 local terms energy: -66.938431 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -9.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -287.921394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.921394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.921394 (E_RNA) where: Base-Base interactions energy: -184.816 where: short stacking energy: -87.274 Base-Backbone interact. energy: -1.211 local terms energy: -101.893870 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -15.014 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: 6 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -288.879992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.879992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.879992 (E_RNA) where: Base-Base interactions energy: -177.643 where: short stacking energy: -79.126 Base-Backbone interact. energy: -0.388 local terms energy: -110.848260 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -16.773 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: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -264.096335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.096335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.096335 (E_RNA) where: Base-Base interactions energy: -165.694 where: short stacking energy: -88.426 Base-Backbone interact. energy: 0.210 local terms energy: -98.612652 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -187.817708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.817708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.817708 (E_RNA) where: Base-Base interactions energy: -114.095 where: short stacking energy: -52.537 Base-Backbone interact. energy: -0.346 local terms energy: -73.377108 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -10.214 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: 7 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -186.667345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.667345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.667345 (E_RNA) where: Base-Base interactions energy: -111.600 where: short stacking energy: -60.247 Base-Backbone interact. energy: -0.086 local terms energy: -74.981471 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -97.005651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.005651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.005651 (E_RNA) where: Base-Base interactions energy: -35.297 where: short stacking energy: -32.488 Base-Backbone interact. energy: -0.143 local terms energy: -61.565644 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -9.745 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: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -85.198648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.198648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.198648 (E_RNA) where: Base-Base interactions energy: -26.685 where: short stacking energy: -23.822 Base-Backbone interact. energy: -0.360 local terms energy: -58.152760 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: 5.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -84.259026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.259026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.259026 (E_RNA) where: Base-Base interactions energy: -27.539 where: short stacking energy: -18.697 Base-Backbone interact. energy: -0.269 local terms energy: -56.451388 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: 8.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -288.704053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.704053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.704053 (E_RNA) where: Base-Base interactions energy: -188.221 where: short stacking energy: -94.199 Base-Backbone interact. energy: -0.020 local terms energy: -100.462956 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -288.525734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.525734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.525734 (E_RNA) where: Base-Base interactions energy: -185.654 where: short stacking energy: -86.131 Base-Backbone interact. energy: -0.365 local terms energy: -102.506736 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -261.537340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.537340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.537340 (E_RNA) where: Base-Base interactions energy: -159.331 where: short stacking energy: -87.455 Base-Backbone interact. energy: -0.427 local terms energy: -101.779670 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -25.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -187.382147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.382147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.382147 (E_RNA) where: Base-Base interactions energy: -116.380 where: short stacking energy: -55.433 Base-Backbone interact. energy: -0.233 local terms energy: -70.769334 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -6.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -175.650648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.650648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.650648 (E_RNA) where: Base-Base interactions energy: -108.075 where: short stacking energy: -47.343 Base-Backbone interact. energy: -0.269 local terms energy: -67.307047 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -92.177571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.177571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.177571 (E_RNA) where: Base-Base interactions energy: -31.402 where: short stacking energy: -19.404 Base-Backbone interact. energy: -0.411 local terms energy: -60.364527 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -10.370 flat angles P-C4'-P energy: -9.448 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: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -88.614872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.614872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.614872 (E_RNA) where: Base-Base interactions energy: -26.847 where: short stacking energy: -26.847 Base-Backbone interact. energy: -0.278 local terms energy: -61.489793 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -14.546 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: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -82.697932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.697932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.697932 (E_RNA) where: Base-Base interactions energy: -31.088 where: short stacking energy: -27.284 Base-Backbone interact. energy: 0.576 local terms energy: -52.186305 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -7.589 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: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -294.551587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.551587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.551587 (E_RNA) where: Base-Base interactions energy: -182.396 where: short stacking energy: -86.692 Base-Backbone interact. energy: -0.028 local terms energy: -112.127809 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -287.478251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.478251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.478251 (E_RNA) where: Base-Base interactions energy: -190.218 where: short stacking energy: -95.221 Base-Backbone interact. energy: 0.230 local terms energy: -97.490763 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -265.363263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.363263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.363263 (E_RNA) where: Base-Base interactions energy: -171.560 where: short stacking energy: -101.047 Base-Backbone interact. energy: 0.758 local terms energy: -94.561053 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -188.131565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.131565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.131565 (E_RNA) where: Base-Base interactions energy: -110.800 where: short stacking energy: -54.555 Base-Backbone interact. energy: -0.090 local terms energy: -77.241661 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -181.890826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.890826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.890826 (E_RNA) where: Base-Base interactions energy: -104.518 where: short stacking energy: -41.728 Base-Backbone interact. energy: -0.548 local terms energy: -76.824417 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -6.847 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: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -116.436929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.436929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.436929 (E_RNA) where: Base-Base interactions energy: -52.916 where: short stacking energy: -20.989 Base-Backbone interact. energy: -1.893 local terms energy: -61.628672 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -2.972 tors. eta vs tors. theta energy: 1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -91.834941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.834941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.834941 (E_RNA) where: Base-Base interactions energy: -28.763 where: short stacking energy: -20.484 Base-Backbone interact. energy: 2.769 local terms energy: -65.841541 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: 0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -77.885496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.885496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.885496 (E_RNA) where: Base-Base interactions energy: -15.871 where: short stacking energy: -16.245 Base-Backbone interact. energy: 0.629 local terms energy: -62.644362 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: 6.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -295.147422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.147422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.147422 (E_RNA) where: Base-Base interactions energy: -184.894 where: short stacking energy: -89.347 Base-Backbone interact. energy: -1.905 local terms energy: -108.348250 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -294.342093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.342093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.342093 (E_RNA) where: Base-Base interactions energy: -198.360 where: short stacking energy: -87.125 Base-Backbone interact. energy: -0.021 local terms energy: -95.961137 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -281.447095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.447095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.447095 (E_RNA) where: Base-Base interactions energy: -175.309 where: short stacking energy: -87.051 Base-Backbone interact. energy: -0.014 local terms energy: -106.124534 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -15.278 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: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -212.290252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.290252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.290252 (E_RNA) where: Base-Base interactions energy: -119.431 where: short stacking energy: -60.797 Base-Backbone interact. energy: -0.152 local terms energy: -92.706462 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -178.869632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.869632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.869632 (E_RNA) where: Base-Base interactions energy: -112.637 where: short stacking energy: -49.285 Base-Backbone interact. energy: -0.599 local terms energy: -65.634020 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -1.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -116.056172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.056172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.056172 (E_RNA) where: Base-Base interactions energy: -63.192 where: short stacking energy: -34.192 Base-Backbone interact. energy: 0.974 local terms energy: -53.838437 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -5.969 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: 2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -96.592035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.592035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.592035 (E_RNA) where: Base-Base interactions energy: -35.058 where: short stacking energy: -34.154 Base-Backbone interact. energy: -0.783 local terms energy: -60.750329 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: 0.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -99.516448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.516448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.516448 (E_RNA) where: Base-Base interactions energy: -43.504 where: short stacking energy: -28.488 Base-Backbone interact. energy: 0.755 local terms energy: -56.767611 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: 1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -275.381454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.381454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.381454 (E_RNA) where: Base-Base interactions energy: -178.774 where: short stacking energy: -83.549 Base-Backbone interact. energy: -1.126 local terms energy: -95.481236 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -8.692 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: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -303.471884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.471884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.471884 (E_RNA) where: Base-Base interactions energy: -206.551 where: short stacking energy: -82.562 Base-Backbone interact. energy: -0.007 local terms energy: -96.913309 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -273.811610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.811610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.811610 (E_RNA) where: Base-Base interactions energy: -177.567 where: short stacking energy: -93.887 Base-Backbone interact. energy: -0.034 local terms energy: -96.210161 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -194.879057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.879057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.879057 (E_RNA) where: Base-Base interactions energy: -117.411 where: short stacking energy: -58.225 Base-Backbone interact. energy: -0.744 local terms energy: -76.724673 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -10.452 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -12.257 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: 263 Temperature: 1.157143 Total energy: -192.668361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.668361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.668361 (E_RNA) where: Base-Base interactions energy: -124.669 where: short stacking energy: -49.805 Base-Backbone interact. energy: -0.285 local terms energy: -67.713970 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -12.145 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -121.909622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.909622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.909622 (E_RNA) where: Base-Base interactions energy: -53.436 where: short stacking energy: -23.363 Base-Backbone interact. energy: -0.193 local terms energy: -68.280753 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -103.418410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.418410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.418410 (E_RNA) where: Base-Base interactions energy: -35.609 where: short stacking energy: -25.169 Base-Backbone interact. energy: -0.380 local terms energy: -67.429193 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -16.444 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: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -77.780599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.780599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.780599 (E_RNA) where: Base-Base interactions energy: -26.406 where: short stacking energy: -10.314 Base-Backbone interact. energy: -0.461 local terms energy: -50.913490 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: 8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -291.397226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.397226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.397226 (E_RNA) where: Base-Base interactions energy: -192.839 where: short stacking energy: -72.962 Base-Backbone interact. energy: -0.093 local terms energy: -98.465178 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -276.427684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.427684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.427684 (E_RNA) where: Base-Base interactions energy: -176.185 where: short stacking energy: -82.331 Base-Backbone interact. energy: -0.867 local terms energy: -99.376087 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -279.062873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.062873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.062873 (E_RNA) where: Base-Base interactions energy: -167.147 where: short stacking energy: -92.292 Base-Backbone interact. energy: -0.024 local terms energy: -111.891888 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -14.803 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: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -198.143688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.143688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.143688 (E_RNA) where: Base-Base interactions energy: -122.138 where: short stacking energy: -59.929 Base-Backbone interact. energy: -0.273 local terms energy: -75.732291 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -160.688107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.688107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.688107 (E_RNA) where: Base-Base interactions energy: -78.483 where: short stacking energy: -47.017 Base-Backbone interact. energy: -0.103 local terms energy: -82.102219 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -13.929 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: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -136.034943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.034943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.034943 (E_RNA) where: Base-Base interactions energy: -73.063 where: short stacking energy: -38.838 Base-Backbone interact. energy: 0.982 local terms energy: -63.954061 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -95.310322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.310322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.310322 (E_RNA) where: Base-Base interactions energy: -50.152 where: short stacking energy: -24.128 Base-Backbone interact. energy: 6.681 local terms energy: -51.839326 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: 6.678 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: 264 Temperature: 1.350000 Total energy: -95.102683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.102683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.102683 (E_RNA) where: Base-Base interactions energy: -35.812 where: short stacking energy: -25.831 Base-Backbone interact. energy: -0.730 local terms energy: -58.560430 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -2.637 tors. eta vs tors. theta energy: 2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -306.679064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.679064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.679064 (E_RNA) where: Base-Base interactions energy: -200.944 where: short stacking energy: -101.234 Base-Backbone interact. energy: -0.103 local terms energy: -105.632439 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -13.427 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: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -300.591709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.591709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.591709 (E_RNA) where: Base-Base interactions energy: -190.722 where: short stacking energy: -99.114 Base-Backbone interact. energy: -0.044 local terms energy: -109.826057 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -251.314898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.314898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.314898 (E_RNA) where: Base-Base interactions energy: -160.647 where: short stacking energy: -85.466 Base-Backbone interact. energy: -0.524 local terms energy: -90.144037 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -205.103856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.103856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.103856 (E_RNA) where: Base-Base interactions energy: -116.425 where: short stacking energy: -65.204 Base-Backbone interact. energy: -0.055 local terms energy: -88.623665 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -10.586 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: 5 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -144.587930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.587930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.587930 (E_RNA) where: Base-Base interactions energy: -70.318 where: short stacking energy: -45.547 Base-Backbone interact. energy: -0.202 local terms energy: -74.068221 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -8.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -140.850488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.850488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.850488 (E_RNA) where: Base-Base interactions energy: -76.669 where: short stacking energy: -39.052 Base-Backbone interact. energy: -0.238 local terms energy: -63.943461 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: 0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -86.466900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.466900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.466900 (E_RNA) where: Base-Base interactions energy: -17.850 where: short stacking energy: -11.838 Base-Backbone interact. energy: -0.394 local terms energy: -68.223420 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: 3.826 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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -83.703001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.703001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.703001 (E_RNA) where: Base-Base interactions energy: -23.008 where: short stacking energy: -16.687 Base-Backbone interact. energy: -0.314 local terms energy: -60.380931 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -7.190 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: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -300.889971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.889971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.889971 (E_RNA) where: Base-Base interactions energy: -189.324 where: short stacking energy: -104.216 Base-Backbone interact. energy: -0.092 local terms energy: -111.473826 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -290.153277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.153277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.153277 (E_RNA) where: Base-Base interactions energy: -201.599 where: short stacking energy: -98.654 Base-Backbone interact. energy: -0.205 local terms energy: -88.349202 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -262.233969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.233969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.233969 (E_RNA) where: Base-Base interactions energy: -166.163 where: short stacking energy: -84.290 Base-Backbone interact. energy: -0.090 local terms energy: -95.980605 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -23.501 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: 7 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -181.336911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.336911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.336911 (E_RNA) where: Base-Base interactions energy: -114.902 where: short stacking energy: -39.372 Base-Backbone interact. energy: -0.527 local terms energy: -65.908235 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: 0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -146.977062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.977062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.977062 (E_RNA) where: Base-Base interactions energy: -81.434 where: short stacking energy: -35.309 Base-Backbone interact. energy: -0.322 local terms energy: -65.221004 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -138.583656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.583656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.583656 (E_RNA) where: Base-Base interactions energy: -52.642 where: short stacking energy: -33.325 Base-Backbone interact. energy: -0.717 local terms energy: -85.224917 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -81.166134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.166134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.166134 (E_RNA) where: Base-Base interactions energy: -13.483 where: short stacking energy: -13.464 Base-Backbone interact. energy: -0.257 local terms energy: -67.426313 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: 2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -74.383960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.383960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.383960 (E_RNA) where: Base-Base interactions energy: -12.951 where: short stacking energy: -9.144 Base-Backbone interact. energy: -0.452 local terms energy: -60.981247 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: 5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -302.448423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.448423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.448423 (E_RNA) where: Base-Base interactions energy: -189.406 where: short stacking energy: -104.515 Base-Backbone interact. energy: -0.015 local terms energy: -113.027710 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -293.038061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.038061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.038061 (E_RNA) where: Base-Base interactions energy: -200.097 where: short stacking energy: -95.273 Base-Backbone interact. energy: -0.288 local terms energy: -92.653244 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -253.685967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.685967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.685967 (E_RNA) where: Base-Base interactions energy: -148.389 where: short stacking energy: -72.058 Base-Backbone interact. energy: -0.020 local terms energy: -105.276894 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -193.933484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.933484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.933484 (E_RNA) where: Base-Base interactions energy: -116.964 where: short stacking energy: -45.849 Base-Backbone interact. energy: -0.987 local terms energy: -75.982292 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -2.946 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: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -147.400244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.400244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.400244 (E_RNA) where: Base-Base interactions energy: -75.003 where: short stacking energy: -31.765 Base-Backbone interact. energy: -0.807 local terms energy: -71.590107 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -13.151 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: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -152.124471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.124471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.124471 (E_RNA) where: Base-Base interactions energy: -81.008 where: short stacking energy: -51.050 Base-Backbone interact. energy: -0.012 local terms energy: -71.104216 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -83.444652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.444652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.444652 (E_RNA) where: Base-Base interactions energy: -27.729 where: short stacking energy: -23.523 Base-Backbone interact. energy: -0.234 local terms energy: -55.481311 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: 2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -82.515095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.515095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.515095 (E_RNA) where: Base-Base interactions energy: -15.379 where: short stacking energy: -13.722 Base-Backbone interact. energy: -0.422 local terms energy: -66.713896 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: 4.510 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: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -297.297534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.297534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.297534 (E_RNA) where: Base-Base interactions energy: -190.347 where: short stacking energy: -87.969 Base-Backbone interact. energy: -0.149 local terms energy: -106.801072 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -285.942644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.942644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.942644 (E_RNA) where: Base-Base interactions energy: -182.538 where: short stacking energy: -99.268 Base-Backbone interact. energy: -0.013 local terms energy: -103.391868 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -255.886064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.886064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.886064 (E_RNA) where: Base-Base interactions energy: -166.784 where: short stacking energy: -80.330 Base-Backbone interact. energy: -0.080 local terms energy: -89.022049 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -23.465 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: 268 Temperature: 1.092857 Total energy: -197.535892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.535892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.535892 (E_RNA) where: Base-Base interactions energy: -118.672 where: short stacking energy: -50.839 Base-Backbone interact. energy: -0.709 local terms energy: -78.155322 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -5.030 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: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -156.918191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.918191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.918191 (E_RNA) where: Base-Base interactions energy: -81.772 where: short stacking energy: -51.212 Base-Backbone interact. energy: 0.019 local terms energy: -75.164898 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -17.193 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: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -134.263835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.263835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.263835 (E_RNA) where: Base-Base interactions energy: -69.649 where: short stacking energy: -33.838 Base-Backbone interact. energy: 0.989 local terms energy: -65.603226 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: 3.706 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: 4 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -83.420548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.420548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.420548 (E_RNA) where: Base-Base interactions energy: -21.845 where: short stacking energy: -19.944 Base-Backbone interact. energy: -0.097 local terms energy: -61.479135 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -7.379 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: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -78.420917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.420917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.420917 (E_RNA) where: Base-Base interactions energy: -23.713 where: short stacking energy: -21.100 Base-Backbone interact. energy: -0.731 local terms energy: -53.976378 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -8.801 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: 0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -302.408917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.408917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.408917 (E_RNA) where: Base-Base interactions energy: -193.923 where: short stacking energy: -89.313 Base-Backbone interact. energy: -1.068 local terms energy: -107.418435 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -19.073 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: 8 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -264.212371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.212371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.212371 (E_RNA) where: Base-Base interactions energy: -168.049 where: short stacking energy: -80.348 Base-Backbone interact. energy: -0.136 local terms energy: -96.027371 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -261.894941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.894941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.894941 (E_RNA) where: Base-Base interactions energy: -167.074 where: short stacking energy: -87.057 Base-Backbone interact. energy: -0.001 local terms energy: -94.820686 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -150.088282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.088282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.088282 (E_RNA) where: Base-Base interactions energy: -77.918 where: short stacking energy: -48.723 Base-Backbone interact. energy: -0.548 local terms energy: -71.622692 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -10.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -181.131283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.131283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.131283 (E_RNA) where: Base-Base interactions energy: -111.515 where: short stacking energy: -54.030 Base-Backbone interact. energy: -0.378 local terms energy: -69.238211 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -9.764 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: 2 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -178.401052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.401052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.401052 (E_RNA) where: Base-Base interactions energy: -110.832 where: short stacking energy: -47.971 Base-Backbone interact. energy: -2.623 local terms energy: -64.946273 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -7.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -92.905483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.905483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.905483 (E_RNA) where: Base-Base interactions energy: -24.248 where: short stacking energy: -24.248 Base-Backbone interact. energy: -0.226 local terms energy: -68.432174 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -77.750119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.750119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.750119 (E_RNA) where: Base-Base interactions energy: -27.933 where: short stacking energy: -26.802 Base-Backbone interact. energy: -0.302 local terms energy: -49.515504 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: 5.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -294.902690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.902690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.902690 (E_RNA) where: Base-Base interactions energy: -202.460 where: short stacking energy: -90.344 Base-Backbone interact. energy: -0.533 local terms energy: -91.909450 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -10.992 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -24.862 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: 8 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -244.027248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.027248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.027248 (E_RNA) where: Base-Base interactions energy: -166.503 where: short stacking energy: -63.377 Base-Backbone interact. energy: -0.298 local terms energy: -77.225717 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -19.555 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: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -253.161471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.161471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.161471 (E_RNA) where: Base-Base interactions energy: -163.026 where: short stacking energy: -76.177 Base-Backbone interact. energy: -0.024 local terms energy: -90.112107 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -24.467 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: 5 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -145.515184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.515184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.515184 (E_RNA) where: Base-Base interactions energy: -77.400 where: short stacking energy: -42.155 Base-Backbone interact. energy: 0.154 local terms energy: -68.269816 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -182.354199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.354199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.354199 (E_RNA) where: Base-Base interactions energy: -101.556 where: short stacking energy: -46.426 Base-Backbone interact. energy: -0.283 local terms energy: -80.515698 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -8.630 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: 7 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -177.408396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.408396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.408396 (E_RNA) where: Base-Base interactions energy: -109.677 where: short stacking energy: -49.871 Base-Backbone interact. energy: -1.934 local terms energy: -65.797840 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -7.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -87.721312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.721312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.721312 (E_RNA) where: Base-Base interactions energy: -30.674 where: short stacking energy: -17.254 Base-Backbone interact. energy: -0.260 local terms energy: -56.787137 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -8.186 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: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -84.646583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.646583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.646583 (E_RNA) where: Base-Base interactions energy: -17.258 where: short stacking energy: -15.189 Base-Backbone interact. energy: 0.113 local terms energy: -67.501470 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: 4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -310.650099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.650099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.650099 (E_RNA) where: Base-Base interactions energy: -203.609 where: short stacking energy: -91.517 Base-Backbone interact. energy: -1.209 local terms energy: -105.831812 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -271.030601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.030601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.030601 (E_RNA) where: Base-Base interactions energy: -163.144 where: short stacking energy: -79.560 Base-Backbone interact. energy: -0.763 local terms energy: -107.124115 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -26.512 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: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -242.112012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.112012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.112012 (E_RNA) where: Base-Base interactions energy: -156.055 where: short stacking energy: -67.543 Base-Backbone interact. energy: -0.839 local terms energy: -85.217521 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -14.223 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: 2 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -172.088026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.088026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.088026 (E_RNA) where: Base-Base interactions energy: -103.419 where: short stacking energy: -42.517 Base-Backbone interact. energy: -0.613 local terms energy: -68.055544 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: 2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -146.533168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.533168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.533168 (E_RNA) where: Base-Base interactions energy: -75.406 where: short stacking energy: -43.142 Base-Backbone interact. energy: -1.292 local terms energy: -69.835603 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -194.609479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.609479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.609479 (E_RNA) where: Base-Base interactions energy: -121.306 where: short stacking energy: -39.757 Base-Backbone interact. energy: 3.150 local terms energy: -76.453037 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -77.975699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.975699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.975699 (E_RNA) where: Base-Base interactions energy: -26.048 where: short stacking energy: -25.670 Base-Backbone interact. energy: 1.358 local terms energy: -53.285871 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: 2.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -72.926920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.926920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.926920 (E_RNA) where: Base-Base interactions energy: -17.564 where: short stacking energy: -14.155 Base-Backbone interact. energy: -0.244 local terms energy: -55.119250 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: 5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -299.672969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.672969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.672969 (E_RNA) where: Base-Base interactions energy: -201.949 where: short stacking energy: -80.810 Base-Backbone interact. energy: -0.132 local terms energy: -97.592424 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -13.932 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: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -273.918482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.918482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.918482 (E_RNA) where: Base-Base interactions energy: -171.151 where: short stacking energy: -83.547 Base-Backbone interact. energy: -0.002 local terms energy: -102.765241 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -24.486 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: 8 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -229.819100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.819100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.819100 (E_RNA) where: Base-Base interactions energy: -149.269 where: short stacking energy: -63.169 Base-Backbone interact. energy: -0.205 local terms energy: -80.345680 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -180.971652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.971652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.971652 (E_RNA) where: Base-Base interactions energy: -108.989 where: short stacking energy: -46.660 Base-Backbone interact. energy: 1.200 local terms energy: -73.182740 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -219.969747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.969747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.969747 (E_RNA) where: Base-Base interactions energy: -140.840 where: short stacking energy: -64.752 Base-Backbone interact. energy: -0.144 local terms energy: -78.985389 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -9.631 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: 5 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -128.089515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.089515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.089515 (E_RNA) where: Base-Base interactions energy: -77.044 where: short stacking energy: -38.036 Base-Backbone interact. energy: -0.336 local terms energy: -50.709719 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -9.853 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -96.135607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.135607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.135607 (E_RNA) where: Base-Base interactions energy: -28.326 where: short stacking energy: -24.096 Base-Backbone interact. energy: -0.398 local terms energy: -67.411764 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: 0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -96.663861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.663861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.663861 (E_RNA) where: Base-Base interactions energy: -27.507 where: short stacking energy: -13.641 Base-Backbone interact. energy: -0.183 local terms energy: -68.973205 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: 1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -296.096121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.096121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.096121 (E_RNA) where: Base-Base interactions energy: -198.127 where: short stacking energy: -84.108 Base-Backbone interact. energy: 0.379 local terms energy: -98.348850 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -275.832866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.832866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.832866 (E_RNA) where: Base-Base interactions energy: -175.678 where: short stacking energy: -92.353 Base-Backbone interact. energy: -0.004 local terms energy: -100.150159 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -14.391 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: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -245.012804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.012804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.012804 (E_RNA) where: Base-Base interactions energy: -165.352 where: short stacking energy: -68.838 Base-Backbone interact. energy: -0.517 local terms energy: -79.143109 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -210.148344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.148344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.148344 (E_RNA) where: Base-Base interactions energy: -130.126 where: short stacking energy: -63.798 Base-Backbone interact. energy: -0.332 local terms energy: -79.689881 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -184.908004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.908004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.908004 (E_RNA) where: Base-Base interactions energy: -116.875 where: short stacking energy: -47.030 Base-Backbone interact. energy: -0.682 local terms energy: -67.350461 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -12.318 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -139.879693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.879693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.879693 (E_RNA) where: Base-Base interactions energy: -73.675 where: short stacking energy: -40.891 Base-Backbone interact. energy: -0.361 local terms energy: -65.842859 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -97.085040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.085040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.085040 (E_RNA) where: Base-Base interactions energy: -40.210 where: short stacking energy: -40.210 Base-Backbone interact. energy: -0.181 local terms energy: -56.694000 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -2.953 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: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -89.121712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.121712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.121712 (E_RNA) where: Base-Base interactions energy: -29.793 where: short stacking energy: -19.411 Base-Backbone interact. energy: -0.160 local terms energy: -59.168621 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -2.723 tors. eta vs tors. theta energy: 2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -280.018322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.018322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.018322 (E_RNA) where: Base-Base interactions energy: -194.972 where: short stacking energy: -72.210 Base-Backbone interact. energy: -0.098 local terms energy: -84.948281 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -269.113639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.113639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.113639 (E_RNA) where: Base-Base interactions energy: -166.391 where: short stacking energy: -82.851 Base-Backbone interact. energy: -0.419 local terms energy: -102.303775 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -240.863874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.863874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.863874 (E_RNA) where: Base-Base interactions energy: -159.869 where: short stacking energy: -56.876 Base-Backbone interact. energy: 0.713 local terms energy: -81.707643 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -15.850 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: 7 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -216.754683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.754683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.754683 (E_RNA) where: Base-Base interactions energy: -125.988 where: short stacking energy: -60.836 Base-Backbone interact. energy: -1.856 local terms energy: -88.909955 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -11.130 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: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -195.124519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.124519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.124519 (E_RNA) where: Base-Base interactions energy: -123.843 where: short stacking energy: -58.838 Base-Backbone interact. energy: -0.409 local terms energy: -70.873204 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -10.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -152.279171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.279171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.279171 (E_RNA) where: Base-Base interactions energy: -90.403 where: short stacking energy: -50.433 Base-Backbone interact. energy: -0.068 local terms energy: -61.808275 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -2.114 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: 4 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -81.636022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.636022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.636022 (E_RNA) where: Base-Base interactions energy: -26.408 where: short stacking energy: -26.408 Base-Backbone interact. energy: -0.227 local terms energy: -55.001586 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -11.542 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: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -87.418833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.418833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.418833 (E_RNA) where: Base-Base interactions energy: -29.070 where: short stacking energy: -29.070 Base-Backbone interact. energy: 0.902 local terms energy: -59.250619 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: 2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -300.035026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.035026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.035026 (E_RNA) where: Base-Base interactions energy: -190.059 where: short stacking energy: -82.956 Base-Backbone interact. energy: -0.047 local terms energy: -109.928811 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -256.332116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.332116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.332116 (E_RNA) where: Base-Base interactions energy: -163.664 where: short stacking energy: -82.422 Base-Backbone interact. energy: -0.144 local terms energy: -92.524189 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -23.092 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: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -262.640497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.640497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.640497 (E_RNA) where: Base-Base interactions energy: -170.044 where: short stacking energy: -77.542 Base-Backbone interact. energy: -0.705 local terms energy: -91.891730 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -9.127 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: 7 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -214.171542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.171542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.171542 (E_RNA) where: Base-Base interactions energy: -128.074 where: short stacking energy: -60.391 Base-Backbone interact. energy: 0.999 local terms energy: -87.096163 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -13.224 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: 2 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -174.197516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.197516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.197516 (E_RNA) where: Base-Base interactions energy: -100.734 where: short stacking energy: -45.667 Base-Backbone interact. energy: -0.024 local terms energy: -73.440042 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -7.981 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: 5 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -141.411683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.411683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.411683 (E_RNA) where: Base-Base interactions energy: -60.231 where: short stacking energy: -33.483 Base-Backbone interact. energy: -0.243 local terms energy: -80.938462 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -90.705467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.705467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.705467 (E_RNA) where: Base-Base interactions energy: -26.324 where: short stacking energy: -26.300 Base-Backbone interact. energy: -0.380 local terms energy: -64.001269 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: 1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -96.321595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.321595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.321595 (E_RNA) where: Base-Base interactions energy: -37.234 where: short stacking energy: -34.854 Base-Backbone interact. energy: -0.074 local terms energy: -59.013658 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: 2.418 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: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -323.770230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.770230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.770230 (E_RNA) where: Base-Base interactions energy: -205.201 where: short stacking energy: -100.413 Base-Backbone interact. energy: -0.117 local terms energy: -118.451602 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -29.583 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: 3 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -267.052887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.052887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.052887 (E_RNA) where: Base-Base interactions energy: -165.729 where: short stacking energy: -83.538 Base-Backbone interact. energy: 0.404 local terms energy: -101.727808 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -264.777897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.777897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.777897 (E_RNA) where: Base-Base interactions energy: -168.616 where: short stacking energy: -75.391 Base-Backbone interact. energy: -0.460 local terms energy: -95.701763 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -24.765 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: 7 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -210.174015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.174015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.174015 (E_RNA) where: Base-Base interactions energy: -124.832 where: short stacking energy: -62.347 Base-Backbone interact. energy: -0.248 local terms energy: -85.094230 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -10.410 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: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -182.716709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.716709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.716709 (E_RNA) where: Base-Base interactions energy: -106.006 where: short stacking energy: -47.663 Base-Backbone interact. energy: -0.563 local terms energy: -76.148253 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -134.852197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.852197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.852197 (E_RNA) where: Base-Base interactions energy: -67.307 where: short stacking energy: -32.230 Base-Backbone interact. energy: -0.086 local terms energy: -67.459460 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -13.097 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: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -103.970628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.970628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.970628 (E_RNA) where: Base-Base interactions energy: -31.259 where: short stacking energy: -25.066 Base-Backbone interact. energy: 0.617 local terms energy: -73.328822 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -0.952 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: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -84.800886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.800886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.800886 (E_RNA) where: Base-Base interactions energy: -24.902 where: short stacking energy: -25.802 Base-Backbone interact. energy: 0.819 local terms energy: -60.718360 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: 4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -306.231154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.231154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.231154 (E_RNA) where: Base-Base interactions energy: -197.728 where: short stacking energy: -94.314 Base-Backbone interact. energy: -0.423 local terms energy: -108.080508 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -270.310952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.310952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.310952 (E_RNA) where: Base-Base interactions energy: -182.422 where: short stacking energy: -93.838 Base-Backbone interact. energy: -0.044 local terms energy: -87.844757 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -245.281907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.281907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.281907 (E_RNA) where: Base-Base interactions energy: -156.287 where: short stacking energy: -75.326 Base-Backbone interact. energy: -0.003 local terms energy: -88.991258 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -205.722368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.722368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.722368 (E_RNA) where: Base-Base interactions energy: -122.810 where: short stacking energy: -61.175 Base-Backbone interact. energy: -1.113 local terms energy: -81.799654 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -18.393 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: 2 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -138.197710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.197710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.197710 (E_RNA) where: Base-Base interactions energy: -85.815 where: short stacking energy: -36.305 Base-Backbone interact. energy: -1.061 local terms energy: -51.321207 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -0.951 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: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -96.700249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.700249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.700249 (E_RNA) where: Base-Base interactions energy: -23.452 where: short stacking energy: -23.452 Base-Backbone interact. energy: 1.389 local terms energy: -74.636973 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -10.566 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: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -116.125272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.125272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.125272 (E_RNA) where: Base-Base interactions energy: -49.435 where: short stacking energy: -26.880 Base-Backbone interact. energy: 1.135 local terms energy: -67.825596 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -15.886 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: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -89.408289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.408289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.408289 (E_RNA) where: Base-Base interactions energy: -30.054 where: short stacking energy: -24.884 Base-Backbone interact. energy: 0.287 local terms energy: -59.641958 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: 0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -304.231650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.231650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.231650 (E_RNA) where: Base-Base interactions energy: -198.464 where: short stacking energy: -85.850 Base-Backbone interact. energy: 0.291 local terms energy: -106.058451 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -275.460221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.460221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.460221 (E_RNA) where: Base-Base interactions energy: -179.441 where: short stacking energy: -75.148 Base-Backbone interact. energy: -0.107 local terms energy: -95.912238 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -242.755267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.755267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.755267 (E_RNA) where: Base-Base interactions energy: -149.060 where: short stacking energy: -72.818 Base-Backbone interact. energy: -0.048 local terms energy: -93.646716 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -203.695700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.695700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.695700 (E_RNA) where: Base-Base interactions energy: -127.491 where: short stacking energy: -45.104 Base-Backbone interact. energy: -1.807 local terms energy: -74.397852 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -125.976710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.976710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.976710 (E_RNA) where: Base-Base interactions energy: -53.201 where: short stacking energy: -53.067 Base-Backbone interact. energy: -0.291 local terms energy: -72.484331 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -142.000442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.000442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.000442 (E_RNA) where: Base-Base interactions energy: -73.582 where: short stacking energy: -32.144 Base-Backbone interact. energy: -0.196 local terms energy: -68.222286 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -4.735 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: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -122.436179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.436179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.436179 (E_RNA) where: Base-Base interactions energy: -57.166 where: short stacking energy: -21.030 Base-Backbone interact. energy: 5.328 local terms energy: -70.597949 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -0.812 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: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -74.867010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.867010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.867010 (E_RNA) where: Base-Base interactions energy: -30.065 where: short stacking energy: -29.356 Base-Backbone interact. energy: -0.375 local terms energy: -44.427525 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: 1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -301.373416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.373416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.373416 (E_RNA) where: Base-Base interactions energy: -193.364 where: short stacking energy: -90.695 Base-Backbone interact. energy: -0.043 local terms energy: -107.965749 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -28.475 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: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -280.986528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.986528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.986528 (E_RNA) where: Base-Base interactions energy: -179.320 where: short stacking energy: -75.762 Base-Backbone interact. energy: -0.015 local terms energy: -101.651530 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -17.777 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: 3 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -264.850282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.850282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.850282 (E_RNA) where: Base-Base interactions energy: -166.320 where: short stacking energy: -88.437 Base-Backbone interact. energy: -0.068 local terms energy: -98.461485 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -211.779463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.779463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.779463 (E_RNA) where: Base-Base interactions energy: -121.904 where: short stacking energy: -59.834 Base-Backbone interact. energy: -1.226 local terms energy: -88.649558 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -11.207 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: 1 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -120.157332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.157332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.157332 (E_RNA) where: Base-Base interactions energy: -46.799 where: short stacking energy: -39.971 Base-Backbone interact. energy: -0.197 local terms energy: -73.161350 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -140.665310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.665310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.665310 (E_RNA) where: Base-Base interactions energy: -70.750 where: short stacking energy: -44.179 Base-Backbone interact. energy: -0.412 local terms energy: -69.503524 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -128.921435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.921435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.921435 (E_RNA) where: Base-Base interactions energy: -62.446 where: short stacking energy: -36.193 Base-Backbone interact. energy: -0.359 local terms energy: -66.116105 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -16.144 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: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -81.113602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.113602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.113602 (E_RNA) where: Base-Base interactions energy: -21.272 where: short stacking energy: -20.454 Base-Backbone interact. energy: -0.247 local terms energy: -59.593742 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -8.669 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: 2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -296.766494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.766494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.766494 (E_RNA) where: Base-Base interactions energy: -192.399 where: short stacking energy: -87.858 Base-Backbone interact. energy: -0.029 local terms energy: -104.338986 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -264.201519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.201519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.201519 (E_RNA) where: Base-Base interactions energy: -175.116 where: short stacking energy: -79.406 Base-Backbone interact. energy: 0.695 local terms energy: -89.780477 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -240.062740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.062740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.062740 (E_RNA) where: Base-Base interactions energy: -146.255 where: short stacking energy: -68.495 Base-Backbone interact. energy: -0.087 local terms energy: -93.720890 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -194.490467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.490467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.490467 (E_RNA) where: Base-Base interactions energy: -119.756 where: short stacking energy: -53.889 Base-Backbone interact. energy: -0.841 local terms energy: -73.893253 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -140.528500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.528500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.528500 (E_RNA) where: Base-Base interactions energy: -75.288 where: short stacking energy: -45.683 Base-Backbone interact. energy: -0.722 local terms energy: -64.517646 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -112.375802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.375802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.375802 (E_RNA) where: Base-Base interactions energy: -36.344 where: short stacking energy: -33.334 Base-Backbone interact. energy: -0.153 local terms energy: -75.878646 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -125.834865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.834865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.834865 (E_RNA) where: Base-Base interactions energy: -51.094 where: short stacking energy: -27.648 Base-Backbone interact. energy: -0.189 local terms energy: -74.551784 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -81.253302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.253302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.253302 (E_RNA) where: Base-Base interactions energy: -17.397 where: short stacking energy: -17.397 Base-Backbone interact. energy: 0.421 local terms energy: -64.277269 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -12.879 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: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -293.958222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.958222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.958222 (E_RNA) where: Base-Base interactions energy: -195.488 where: short stacking energy: -93.408 Base-Backbone interact. energy: -0.024 local terms energy: -98.446355 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -31.098 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: 3 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -258.326981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.326981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.326981 (E_RNA) where: Base-Base interactions energy: -157.200 where: short stacking energy: -81.525 Base-Backbone interact. energy: 1.040 local terms energy: -102.167033 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -259.832975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.832975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.832975 (E_RNA) where: Base-Base interactions energy: -161.712 where: short stacking energy: -76.508 Base-Backbone interact. energy: -0.502 local terms energy: -97.618990 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -232.546783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.546783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.546783 (E_RNA) where: Base-Base interactions energy: -145.025 where: short stacking energy: -64.041 Base-Backbone interact. energy: 0.070 local terms energy: -87.591022 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -160.793808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.793808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.793808 (E_RNA) where: Base-Base interactions energy: -92.997 where: short stacking energy: -56.731 Base-Backbone interact. energy: -0.327 local terms energy: -67.470032 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -6.506 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: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -125.841826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.841826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.841826 (E_RNA) where: Base-Base interactions energy: -63.263 where: short stacking energy: -39.698 Base-Backbone interact. energy: -0.144 local terms energy: -62.434783 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -4.289 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: 1 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -95.869752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.869752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.869752 (E_RNA) where: Base-Base interactions energy: -25.098 where: short stacking energy: -23.146 Base-Backbone interact. energy: -1.150 local terms energy: -69.620913 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -86.722109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.722109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.722109 (E_RNA) where: Base-Base interactions energy: -24.734 where: short stacking energy: -21.415 Base-Backbone interact. energy: -0.185 local terms energy: -61.803597 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: 5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -274.450466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.450466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.450466 (E_RNA) where: Base-Base interactions energy: -165.895 where: short stacking energy: -86.703 Base-Backbone interact. energy: -0.003 local terms energy: -108.552399 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -23.432 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: 6 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -300.996211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.996211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.996211 (E_RNA) where: Base-Base interactions energy: -194.697 where: short stacking energy: -86.786 Base-Backbone interact. energy: -0.445 local terms energy: -105.853304 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -28.524 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: 8 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -268.941255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.941255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.941255 (E_RNA) where: Base-Base interactions energy: -175.355 where: short stacking energy: -75.482 Base-Backbone interact. energy: -0.055 local terms energy: -93.531860 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -23.109 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: 282 Temperature: 1.092857 Total energy: -193.493212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.493212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.493212 (E_RNA) where: Base-Base interactions energy: -109.750 where: short stacking energy: -49.212 Base-Backbone interact. energy: -0.741 local terms energy: -83.001530 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -10.963 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: 5 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -144.962155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.962155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.962155 (E_RNA) where: Base-Base interactions energy: -85.333 where: short stacking energy: -54.685 Base-Backbone interact. energy: -0.193 local terms energy: -59.436444 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -125.351278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.351278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.351278 (E_RNA) where: Base-Base interactions energy: -71.879 where: short stacking energy: -27.916 Base-Backbone interact. energy: -0.344 local terms energy: -53.128806 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: 5.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -96.518544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.518544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.518544 (E_RNA) where: Base-Base interactions energy: -29.518 where: short stacking energy: -26.589 Base-Backbone interact. energy: 0.523 local terms energy: -67.523540 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -92.143100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.143100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.143100 (E_RNA) where: Base-Base interactions energy: -39.935 where: short stacking energy: -33.471 Base-Backbone interact. energy: -0.054 local terms energy: -52.154771 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: 2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -266.365960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.365960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.365960 (E_RNA) where: Base-Base interactions energy: -170.816 where: short stacking energy: -96.913 Base-Backbone interact. energy: -0.086 local terms energy: -95.463557 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -25.415 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: 6 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -293.735159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.735159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.735159 (E_RNA) where: Base-Base interactions energy: -188.226 where: short stacking energy: -86.430 Base-Backbone interact. energy: -0.037 local terms energy: -105.472366 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -18.563 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: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -254.946407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.946407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.946407 (E_RNA) where: Base-Base interactions energy: -162.009 where: short stacking energy: -71.098 Base-Backbone interact. energy: -0.088 local terms energy: -92.849274 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -211.088408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.088408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.088408 (E_RNA) where: Base-Base interactions energy: -130.209 where: short stacking energy: -55.722 Base-Backbone interact. energy: -0.131 local terms energy: -80.748246 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -9.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -154.675390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.675390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.675390 (E_RNA) where: Base-Base interactions energy: -81.210 where: short stacking energy: -50.344 Base-Backbone interact. energy: 1.210 local terms energy: -74.675295 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -87.501963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.501963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.501963 (E_RNA) where: Base-Base interactions energy: -31.456 where: short stacking energy: -21.843 Base-Backbone interact. energy: -0.165 local terms energy: -55.880871 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: 3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -130.500945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.500945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.500945 (E_RNA) where: Base-Base interactions energy: -67.349 where: short stacking energy: -42.037 Base-Backbone interact. energy: -0.508 local terms energy: -62.644118 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -79.664650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.664650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.664650 (E_RNA) where: Base-Base interactions energy: -24.169 where: short stacking energy: -16.455 Base-Backbone interact. energy: 0.550 local terms energy: -56.046225 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -14.280 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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -278.583964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.583964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.583964 (E_RNA) where: Base-Base interactions energy: -174.563 where: short stacking energy: -82.483 Base-Backbone interact. energy: 0.651 local terms energy: -104.672397 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -18.355 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: 3 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -266.936373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.936373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.936373 (E_RNA) where: Base-Base interactions energy: -166.140 where: short stacking energy: -80.671 Base-Backbone interact. energy: -0.101 local terms energy: -100.695662 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -244.706841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.706841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.706841 (E_RNA) where: Base-Base interactions energy: -153.140 where: short stacking energy: -66.939 Base-Backbone interact. energy: 0.003 local terms energy: -91.570153 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -16.311 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: 7 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -210.147992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.147992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.147992 (E_RNA) where: Base-Base interactions energy: -126.976 where: short stacking energy: -54.028 Base-Backbone interact. energy: 0.182 local terms energy: -83.354424 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -15.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -151.405773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.405773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.405773 (E_RNA) where: Base-Base interactions energy: -77.231 where: short stacking energy: -45.901 Base-Backbone interact. energy: -0.499 local terms energy: -73.675983 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -7.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -103.645888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.645888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.645888 (E_RNA) where: Base-Base interactions energy: -34.858 where: short stacking energy: -34.068 Base-Backbone interact. energy: 0.045 local terms energy: -68.832542 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -86.201583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.201583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.201583 (E_RNA) where: Base-Base interactions energy: -20.713 where: short stacking energy: -18.751 Base-Backbone interact. energy: 0.987 local terms energy: -66.475850 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -125.425913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.425913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.425913 (E_RNA) where: Base-Base interactions energy: -64.005 where: short stacking energy: -37.894 Base-Backbone interact. energy: 2.487 local terms energy: -63.907566 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -5.714 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: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -285.473379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.473379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.473379 (E_RNA) where: Base-Base interactions energy: -177.366 where: short stacking energy: -82.355 Base-Backbone interact. energy: -0.142 local terms energy: -107.965350 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -12.803 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: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -262.701559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.701559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.701559 (E_RNA) where: Base-Base interactions energy: -170.336 where: short stacking energy: -74.758 Base-Backbone interact. energy: -0.037 local terms energy: -92.328804 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -246.301516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.301516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.301516 (E_RNA) where: Base-Base interactions energy: -154.306 where: short stacking energy: -78.148 Base-Backbone interact. energy: 0.125 local terms energy: -92.120089 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -19.779 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: 7 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -221.331963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.331963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.331963 (E_RNA) where: Base-Base interactions energy: -145.348 where: short stacking energy: -67.007 Base-Backbone interact. energy: -0.824 local terms energy: -75.160822 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -10.898 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: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -151.706022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.706022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.706022 (E_RNA) where: Base-Base interactions energy: -93.487 where: short stacking energy: -52.713 Base-Backbone interact. energy: -0.298 local terms energy: -57.920505 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -94.846178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.846178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.846178 (E_RNA) where: Base-Base interactions energy: -27.109 where: short stacking energy: -23.030 Base-Backbone interact. energy: -1.097 local terms energy: -66.639375 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -4.183 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: 4 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -100.548818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.548818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.548818 (E_RNA) where: Base-Base interactions energy: -36.597 where: short stacking energy: -29.361 Base-Backbone interact. energy: -0.369 local terms energy: -63.582949 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -128.965516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.965516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.965516 (E_RNA) where: Base-Base interactions energy: -69.024 where: short stacking energy: -29.600 Base-Backbone interact. energy: 3.322 local terms energy: -63.264193 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -290.983067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.983067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.983067 (E_RNA) where: Base-Base interactions energy: -192.582 where: short stacking energy: -82.658 Base-Backbone interact. energy: -0.699 local terms energy: -97.702118 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -12.440 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: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -277.942878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.942878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.942878 (E_RNA) where: Base-Base interactions energy: -185.033 where: short stacking energy: -90.494 Base-Backbone interact. energy: -0.138 local terms energy: -92.771136 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -26.661 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: 3 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -246.892514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.892514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.892514 (E_RNA) where: Base-Base interactions energy: -146.648 where: short stacking energy: -69.771 Base-Backbone interact. energy: -0.078 local terms energy: -100.167419 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -217.362688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.362688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.362688 (E_RNA) where: Base-Base interactions energy: -137.351 where: short stacking energy: -64.460 Base-Backbone interact. energy: -0.073 local terms energy: -79.938117 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -99.237037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.237037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.237037 (E_RNA) where: Base-Base interactions energy: -32.401 where: short stacking energy: -32.018 Base-Backbone interact. energy: -0.032 local terms energy: -66.803174 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: 1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -153.956420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.956420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.956420 (E_RNA) where: Base-Base interactions energy: -77.315 where: short stacking energy: -44.017 Base-Backbone interact. energy: -0.223 local terms energy: -76.418398 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -5.137 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: 286 Temperature: 1.285714 Total energy: -152.759505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.759505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.759505 (E_RNA) where: Base-Base interactions energy: -87.544 where: short stacking energy: -35.275 Base-Backbone interact. energy: 0.583 local terms energy: -65.797657 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -104.665494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.665494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.665494 (E_RNA) where: Base-Base interactions energy: -30.267 where: short stacking energy: -31.467 Base-Backbone interact. energy: 0.428 local terms energy: -74.826969 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -10.445 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -279.325989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.325989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.325989 (E_RNA) where: Base-Base interactions energy: -188.151 where: short stacking energy: -87.661 Base-Backbone interact. energy: -0.164 local terms energy: -91.010656 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -23.107 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: 8 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -291.580931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.580931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.580931 (E_RNA) where: Base-Base interactions energy: -189.805 where: short stacking energy: -91.468 Base-Backbone interact. energy: -1.514 local terms energy: -100.262437 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -240.525392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.525392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.525392 (E_RNA) where: Base-Base interactions energy: -144.365 where: short stacking energy: -76.475 Base-Backbone interact. energy: -0.360 local terms energy: -95.800347 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -218.961286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.961286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.961286 (E_RNA) where: Base-Base interactions energy: -135.612 where: short stacking energy: -70.787 Base-Backbone interact. energy: -0.983 local terms energy: -82.365928 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -13.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -109.955495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.955495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.955495 (E_RNA) where: Base-Base interactions energy: -35.299 where: short stacking energy: -35.299 Base-Backbone interact. energy: -0.270 local terms energy: -74.386153 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -160.763255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.763255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.763255 (E_RNA) where: Base-Base interactions energy: -88.306 where: short stacking energy: -47.267 Base-Backbone interact. energy: 0.089 local terms energy: -72.546215 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -13.363 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: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -144.222955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.222955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.222955 (E_RNA) where: Base-Base interactions energy: -80.145 where: short stacking energy: -40.633 Base-Backbone interact. energy: -0.740 local terms energy: -63.337438 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -101.313931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.313931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.313931 (E_RNA) where: Base-Base interactions energy: -40.973 where: short stacking energy: -22.478 Base-Backbone interact. energy: -0.647 local terms energy: -59.693808 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -0.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -304.533731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.533731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.533731 (E_RNA) where: Base-Base interactions energy: -202.364 where: short stacking energy: -104.437 Base-Backbone interact. energy: -0.098 local terms energy: -102.072055 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -286.577850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.577850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.577850 (E_RNA) where: Base-Base interactions energy: -183.231 where: short stacking energy: -86.439 Base-Backbone interact. energy: -0.033 local terms energy: -103.313163 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -255.249240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.249240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.249240 (E_RNA) where: Base-Base interactions energy: -160.763 where: short stacking energy: -79.953 Base-Backbone interact. energy: -0.298 local terms energy: -94.188383 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -218.710945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.710945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.710945 (E_RNA) where: Base-Base interactions energy: -129.209 where: short stacking energy: -64.688 Base-Backbone interact. energy: -0.045 local terms energy: -89.457110 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -142.573549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.573549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.573549 (E_RNA) where: Base-Base interactions energy: -85.581 where: short stacking energy: -47.443 Base-Backbone interact. energy: -0.834 local terms energy: -56.158724 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -116.792425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.792425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.792425 (E_RNA) where: Base-Base interactions energy: -48.630 where: short stacking energy: -40.095 Base-Backbone interact. energy: -0.200 local terms energy: -67.962124 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -1.702 tors. eta vs tors. theta energy: -4.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -166.511201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.511201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.511201 (E_RNA) where: Base-Base interactions energy: -96.829 where: short stacking energy: -42.218 Base-Backbone interact. energy: -1.150 local terms energy: -68.531774 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -78.244703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.244703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.244703 (E_RNA) where: Base-Base interactions energy: -24.805 where: short stacking energy: -13.821 Base-Backbone interact. energy: 0.625 local terms energy: -54.064515 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: 9.682 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -297.219753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.219753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.219753 (E_RNA) where: Base-Base interactions energy: -200.223 where: short stacking energy: -97.992 Base-Backbone interact. energy: -0.095 local terms energy: -96.902195 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -31.472 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: 3 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -259.329742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.329742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.329742 (E_RNA) where: Base-Base interactions energy: -168.948 where: short stacking energy: -83.838 Base-Backbone interact. energy: 0.124 local terms energy: -90.505759 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -268.455722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.455722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.455722 (E_RNA) where: Base-Base interactions energy: -179.521 where: short stacking energy: -78.283 Base-Backbone interact. energy: -0.214 local terms energy: -88.720332 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -150.195603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.195603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.195603 (E_RNA) where: Base-Base interactions energy: -72.719 where: short stacking energy: -43.252 Base-Backbone interact. energy: 0.182 local terms energy: -77.658799 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -197.298778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.298778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.298778 (E_RNA) where: Base-Base interactions energy: -112.073 where: short stacking energy: -59.505 Base-Backbone interact. energy: -0.421 local terms energy: -84.804801 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -161.934763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.934763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.934763 (E_RNA) where: Base-Base interactions energy: -100.653 where: short stacking energy: -40.219 Base-Backbone interact. energy: 0.739 local terms energy: -62.020447 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -88.456831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.456831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.456831 (E_RNA) where: Base-Base interactions energy: -27.400 where: short stacking energy: -27.400 Base-Backbone interact. energy: 0.472 local terms energy: -61.528809 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: 0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -90.863858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.863858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.863858 (E_RNA) where: Base-Base interactions energy: -24.732 where: short stacking energy: -10.405 Base-Backbone interact. energy: -0.295 local terms energy: -65.836117 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: 6.407 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: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -299.815658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.815658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.815658 (E_RNA) where: Base-Base interactions energy: -190.545 where: short stacking energy: -95.436 Base-Backbone interact. energy: -0.028 local terms energy: -109.242226 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -256.602517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.602517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.602517 (E_RNA) where: Base-Base interactions energy: -157.515 where: short stacking energy: -79.195 Base-Backbone interact. energy: -0.175 local terms energy: -98.912559 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -260.137979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.137979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.137979 (E_RNA) where: Base-Base interactions energy: -171.340 where: short stacking energy: -73.706 Base-Backbone interact. energy: -0.156 local terms energy: -88.642151 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -143.613547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.613547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.613547 (E_RNA) where: Base-Base interactions energy: -79.962 where: short stacking energy: -36.742 Base-Backbone interact. energy: -0.568 local terms energy: -63.083393 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: 4.123 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: 290 Temperature: 1.157143 Total energy: -202.880703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.880703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.880703 (E_RNA) where: Base-Base interactions energy: -121.966 where: short stacking energy: -57.904 Base-Backbone interact. energy: 2.641 local terms energy: -83.555949 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -12.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -184.941395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.941395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.941395 (E_RNA) where: Base-Base interactions energy: -119.214 where: short stacking energy: -55.209 Base-Backbone interact. energy: 0.750 local terms energy: -66.477317 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -3.572 tors. eta vs tors. theta energy: -9.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -78.842469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.842469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.842469 (E_RNA) where: Base-Base interactions energy: -12.672 where: short stacking energy: -9.526 Base-Backbone interact. energy: -0.857 local terms energy: -65.313885 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: 5.471 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: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -80.334132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.334132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.334132 (E_RNA) where: Base-Base interactions energy: -20.111 where: short stacking energy: -17.672 Base-Backbone interact. energy: -0.339 local terms energy: -59.884146 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: 6.424 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: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -300.412756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.412756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.412756 (E_RNA) where: Base-Base interactions energy: -190.463 where: short stacking energy: -96.027 Base-Backbone interact. energy: -0.165 local terms energy: -109.784733 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -262.069236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.069236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.069236 (E_RNA) where: Base-Base interactions energy: -172.071 where: short stacking energy: -79.725 Base-Backbone interact. energy: -0.961 local terms energy: -89.036692 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -261.062739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.062739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.062739 (E_RNA) where: Base-Base interactions energy: -158.782 where: short stacking energy: -83.933 Base-Backbone interact. energy: -0.064 local terms energy: -102.217229 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -15.372 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: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -234.962769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.962769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.962769 (E_RNA) where: Base-Base interactions energy: -143.893 where: short stacking energy: -67.770 Base-Backbone interact. energy: -0.147 local terms energy: -90.922623 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -19.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -153.265502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.265502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.265502 (E_RNA) where: Base-Base interactions energy: -73.231 where: short stacking energy: -38.714 Base-Backbone interact. energy: -0.065 local terms energy: -79.969491 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -185.666962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.666962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.666962 (E_RNA) where: Base-Base interactions energy: -108.192 where: short stacking energy: -54.925 Base-Backbone interact. energy: -0.181 local terms energy: -77.293084 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -83.836479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.836479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.836479 (E_RNA) where: Base-Base interactions energy: -18.262 where: short stacking energy: -17.143 Base-Backbone interact. energy: -0.302 local terms energy: -65.273341 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: 4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -88.664511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.664511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.664511 (E_RNA) where: Base-Base interactions energy: -21.298 where: short stacking energy: -20.992 Base-Backbone interact. energy: -0.607 local terms energy: -66.759815 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: 0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -297.423854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.423854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.423854 (E_RNA) where: Base-Base interactions energy: -199.923 where: short stacking energy: -100.788 Base-Backbone interact. energy: 1.188 local terms energy: -98.689517 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -25.229 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: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -267.449636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.449636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.449636 (E_RNA) where: Base-Base interactions energy: -173.999 where: short stacking energy: -78.169 Base-Backbone interact. energy: -1.322 local terms energy: -92.128151 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -253.762456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.762456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.762456 (E_RNA) where: Base-Base interactions energy: -167.649 where: short stacking energy: -89.767 Base-Backbone interact. energy: -0.103 local terms energy: -86.010888 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -24.716 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: 292 Temperature: 1.092857 Total energy: -223.749991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.749991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.749991 (E_RNA) where: Base-Base interactions energy: -139.058 where: short stacking energy: -64.166 Base-Backbone interact. energy: -0.296 local terms energy: -84.395993 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -19.229 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: 2 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -191.776295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.776295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.776295 (E_RNA) where: Base-Base interactions energy: -122.321 where: short stacking energy: -55.552 Base-Backbone interact. energy: -1.051 local terms energy: -68.404463 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -148.670028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.670028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.670028 (E_RNA) where: Base-Base interactions energy: -75.798 where: short stacking energy: -38.465 Base-Backbone interact. energy: -0.502 local terms energy: -72.370178 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -88.660239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.660239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.660239 (E_RNA) where: Base-Base interactions energy: -26.801 where: short stacking energy: -23.955 Base-Backbone interact. energy: 1.034 local terms energy: -62.893830 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -10.288 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: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -81.683972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.683972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.683972 (E_RNA) where: Base-Base interactions energy: -21.335 where: short stacking energy: -21.335 Base-Backbone interact. energy: 0.476 local terms energy: -60.824569 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: 3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -289.801803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.801803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.801803 (E_RNA) where: Base-Base interactions energy: -189.687 where: short stacking energy: -97.844 Base-Backbone interact. energy: -0.055 local terms energy: -100.059904 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -268.350751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.350751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.350751 (E_RNA) where: Base-Base interactions energy: -167.382 where: short stacking energy: -83.259 Base-Backbone interact. energy: -0.127 local terms energy: -100.841876 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -276.903940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.903940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.903940 (E_RNA) where: Base-Base interactions energy: -196.192 where: short stacking energy: -80.987 Base-Backbone interact. energy: -0.265 local terms energy: -80.446562 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -209.463370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.463370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.463370 (E_RNA) where: Base-Base interactions energy: -128.433 where: short stacking energy: -43.548 Base-Backbone interact. energy: -0.781 local terms energy: -80.249600 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -187.690288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.690288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.690288 (E_RNA) where: Base-Base interactions energy: -117.913 where: short stacking energy: -45.728 Base-Backbone interact. energy: -0.171 local terms energy: -69.606358 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -9.638 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: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -142.045230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.045230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.045230 (E_RNA) where: Base-Base interactions energy: -71.907 where: short stacking energy: -37.385 Base-Backbone interact. energy: 0.902 local terms energy: -71.040474 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -3.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -96.048343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.048343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.048343 (E_RNA) where: Base-Base interactions energy: -30.608 where: short stacking energy: -30.392 Base-Backbone interact. energy: 0.037 local terms energy: -65.476400 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -5.210 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: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -75.245482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.245482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.245482 (E_RNA) where: Base-Base interactions energy: -19.651 where: short stacking energy: -16.794 Base-Backbone interact. energy: -1.768 local terms energy: -53.826788 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: 7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -297.537439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.537439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.537439 (E_RNA) where: Base-Base interactions energy: -195.905 where: short stacking energy: -98.985 Base-Backbone interact. energy: -0.003 local terms energy: -101.628576 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -14.122 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: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -257.645463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.645463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.645463 (E_RNA) where: Base-Base interactions energy: -166.133 where: short stacking energy: -85.414 Base-Backbone interact. energy: -0.116 local terms energy: -91.395539 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -290.771213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.771213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.771213 (E_RNA) where: Base-Base interactions energy: -193.693 where: short stacking energy: -90.748 Base-Backbone interact. energy: -0.340 local terms energy: -96.737570 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -218.141574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.141574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.141574 (E_RNA) where: Base-Base interactions energy: -134.824 where: short stacking energy: -65.753 Base-Backbone interact. energy: -0.203 local terms energy: -83.114042 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -192.356036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.356036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.356036 (E_RNA) where: Base-Base interactions energy: -117.760 where: short stacking energy: -55.611 Base-Backbone interact. energy: -0.655 local terms energy: -73.940158 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -9.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -169.866568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.866568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.866568 (E_RNA) where: Base-Base interactions energy: -92.550 where: short stacking energy: -44.794 Base-Backbone interact. energy: -0.420 local terms energy: -76.897236 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -9.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -86.738284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.738284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.738284 (E_RNA) where: Base-Base interactions energy: -32.545 where: short stacking energy: -26.416 Base-Backbone interact. energy: -0.968 local terms energy: -53.225187 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: 5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -100.436113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.436113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.436113 (E_RNA) where: Base-Base interactions energy: -42.618 where: short stacking energy: -35.358 Base-Backbone interact. energy: -0.079 local terms energy: -57.739262 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -298.840113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.840113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.840113 (E_RNA) where: Base-Base interactions energy: -197.891 where: short stacking energy: -98.538 Base-Backbone interact. energy: -0.003 local terms energy: -100.946359 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -27.237 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: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -311.738861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.738861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.738861 (E_RNA) where: Base-Base interactions energy: -208.761 where: short stacking energy: -84.163 Base-Backbone interact. energy: -0.078 local terms energy: -102.900075 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -266.192615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.192615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.192615 (E_RNA) where: Base-Base interactions energy: -170.368 where: short stacking energy: -92.349 Base-Backbone interact. energy: -0.077 local terms energy: -95.747928 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -13.227 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: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -216.291572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.291572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.291572 (E_RNA) where: Base-Base interactions energy: -128.919 where: short stacking energy: -62.623 Base-Backbone interact. energy: -0.129 local terms energy: -87.244061 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -192.075954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.075954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.075954 (E_RNA) where: Base-Base interactions energy: -125.682 where: short stacking energy: -56.605 Base-Backbone interact. energy: 1.991 local terms energy: -68.384932 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -160.365872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.365872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.365872 (E_RNA) where: Base-Base interactions energy: -86.712 where: short stacking energy: -42.977 Base-Backbone interact. energy: -0.219 local terms energy: -73.434021 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -95.776523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.776523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.776523 (E_RNA) where: Base-Base interactions energy: -31.291 where: short stacking energy: -31.106 Base-Backbone interact. energy: -0.252 local terms energy: -64.233766 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -112.720775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.720775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.720775 (E_RNA) where: Base-Base interactions energy: -36.429 where: short stacking energy: -36.429 Base-Backbone interact. energy: -0.097 local terms energy: -76.195122 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -5.022 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: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -313.406629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.406629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.406629 (E_RNA) where: Base-Base interactions energy: -206.050 where: short stacking energy: -91.194 Base-Backbone interact. energy: -0.317 local terms energy: -107.039481 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -301.035880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.035880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.035880 (E_RNA) where: Base-Base interactions energy: -197.466 where: short stacking energy: -92.660 Base-Backbone interact. energy: -0.076 local terms energy: -103.494219 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -28.564 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: 296 Temperature: 1.028571 Total energy: -243.493475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.493475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.493475 (E_RNA) where: Base-Base interactions energy: -158.170 where: short stacking energy: -77.911 Base-Backbone interact. energy: -1.060 local terms energy: -84.263254 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -19.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -217.162952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.162952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.162952 (E_RNA) where: Base-Base interactions energy: -128.985 where: short stacking energy: -62.918 Base-Backbone interact. energy: -0.283 local terms energy: -87.895259 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -188.816783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.816783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.816783 (E_RNA) where: Base-Base interactions energy: -115.994 where: short stacking energy: -56.003 Base-Backbone interact. energy: -0.148 local terms energy: -72.675524 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -166.143741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.143741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.143741 (E_RNA) where: Base-Base interactions energy: -81.395 where: short stacking energy: -45.705 Base-Backbone interact. energy: -0.032 local terms energy: -84.717436 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -10.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -93.906590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.906590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.906590 (E_RNA) where: Base-Base interactions energy: -38.133 where: short stacking energy: -38.133 Base-Backbone interact. energy: -0.068 local terms energy: -55.705356 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -8.270 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: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -89.243880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.243880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.243880 (E_RNA) where: Base-Base interactions energy: -38.760 where: short stacking energy: -25.972 Base-Backbone interact. energy: -0.346 local terms energy: -50.138671 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -7.014 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: 1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -305.631398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.631398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.631398 (E_RNA) where: Base-Base interactions energy: -198.125 where: short stacking energy: -91.496 Base-Backbone interact. energy: -0.312 local terms energy: -107.194295 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -15.885 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: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -289.205979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.205979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.205979 (E_RNA) where: Base-Base interactions energy: -188.659 where: short stacking energy: -93.182 Base-Backbone interact. energy: -0.380 local terms energy: -100.167092 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -28.893 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: 3 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -237.261137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.261137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.261137 (E_RNA) where: Base-Base interactions energy: -153.460 where: short stacking energy: -72.335 Base-Backbone interact. energy: -0.215 local terms energy: -83.586250 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -14.108 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: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -216.650311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.650311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.650311 (E_RNA) where: Base-Base interactions energy: -134.664 where: short stacking energy: -65.690 Base-Backbone interact. energy: -0.462 local terms energy: -81.524052 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -14.450 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: 2 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -198.955824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.955824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.955824 (E_RNA) where: Base-Base interactions energy: -120.340 where: short stacking energy: -51.721 Base-Backbone interact. energy: -0.246 local terms energy: -78.368981 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -5.158 tors. eta vs tors. theta energy: -11.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -151.539908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.539908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.539908 (E_RNA) where: Base-Base interactions energy: -83.736 where: short stacking energy: -50.154 Base-Backbone interact. energy: -0.497 local terms energy: -67.307155 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -10.497 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: 1 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -98.048725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.048725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.048725 (E_RNA) where: Base-Base interactions energy: -32.740 where: short stacking energy: -28.163 Base-Backbone interact. energy: -0.114 local terms energy: -65.194686 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -6.377 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -83.512051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.512051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.512051 (E_RNA) where: Base-Base interactions energy: -24.563 where: short stacking energy: -16.718 Base-Backbone interact. energy: 1.238 local terms energy: -60.187258 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: 0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -315.052938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.052938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.052938 (E_RNA) where: Base-Base interactions energy: -210.926 where: short stacking energy: -95.521 Base-Backbone interact. energy: -1.009 local terms energy: -103.117491 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -296.505054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.505054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.505054 (E_RNA) where: Base-Base interactions energy: -196.891 where: short stacking energy: -93.994 Base-Backbone interact. energy: -0.551 local terms energy: -99.062972 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -256.458335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.458335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.458335 (E_RNA) where: Base-Base interactions energy: -162.419 where: short stacking energy: -76.732 Base-Backbone interact. energy: -0.126 local terms energy: -93.912716 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -21.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -214.867293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.867293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.867293 (E_RNA) where: Base-Base interactions energy: -133.977 where: short stacking energy: -56.602 Base-Backbone interact. energy: -0.680 local terms energy: -80.210702 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -11.762 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: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -216.719519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.719519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.719519 (E_RNA) where: Base-Base interactions energy: -121.464 where: short stacking energy: -55.725 Base-Backbone interact. energy: -0.583 local terms energy: -94.672109 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -135.670168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.670168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.670168 (E_RNA) where: Base-Base interactions energy: -64.701 where: short stacking energy: -29.936 Base-Backbone interact. energy: -0.683 local terms energy: -70.285925 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: 1.071 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: 1 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -86.223147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.223147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.223147 (E_RNA) where: Base-Base interactions energy: -27.747 where: short stacking energy: -24.894 Base-Backbone interact. energy: -0.134 local terms energy: -58.342189 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -8.923 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -0.252 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -79.760149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.760149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.760149 (E_RNA) where: Base-Base interactions energy: -17.583 where: short stacking energy: -15.982 Base-Backbone interact. energy: -0.953 local terms energy: -61.224044 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: 1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -310.660246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.660246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.660246 (E_RNA) where: Base-Base interactions energy: -211.616 where: short stacking energy: -79.560 Base-Backbone interact. energy: -0.998 local terms energy: -98.046776 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -295.781936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.781936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.781936 (E_RNA) where: Base-Base interactions energy: -191.520 where: short stacking energy: -84.414 Base-Backbone interact. energy: -0.745 local terms energy: -103.516856 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -12.161 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: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -265.462455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.462455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.462455 (E_RNA) where: Base-Base interactions energy: -169.265 where: short stacking energy: -89.044 Base-Backbone interact. energy: 0.869 local terms energy: -97.066582 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -210.470576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.470576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.470576 (E_RNA) where: Base-Base interactions energy: -137.089 where: short stacking energy: -63.192 Base-Backbone interact. energy: 0.263 local terms energy: -73.644863 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -13.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -207.122306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.122306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.122306 (E_RNA) where: Base-Base interactions energy: -123.369 where: short stacking energy: -49.150 Base-Backbone interact. energy: -0.714 local terms energy: -83.039214 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -11.862 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: 5 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -140.365994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.365994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.365994 (E_RNA) where: Base-Base interactions energy: -79.373 where: short stacking energy: -46.222 Base-Backbone interact. energy: -0.206 local terms energy: -60.786346 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -6.442 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: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -90.753493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.753493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.753493 (E_RNA) where: Base-Base interactions energy: -25.189 where: short stacking energy: -24.644 Base-Backbone interact. energy: 0.455 local terms energy: -66.020068 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: 0.595 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: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -77.440169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.440169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.440169 (E_RNA) where: Base-Base interactions energy: -18.748 where: short stacking energy: -18.748 Base-Backbone interact. energy: -0.956 local terms energy: -57.735767 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -6.005 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: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -322.512627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.512627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.512627 (E_RNA) where: Base-Base interactions energy: -225.099 where: short stacking energy: -87.297 Base-Backbone interact. energy: 0.303 local terms energy: -97.716158 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -26.347 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: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -274.330803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.330803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.330803 (E_RNA) where: Base-Base interactions energy: -177.423 where: short stacking energy: -76.565 Base-Backbone interact. energy: -2.085 local terms energy: -94.822576 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -20.365 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: 3 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -262.218286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.218286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.218286 (E_RNA) where: Base-Base interactions energy: -162.048 where: short stacking energy: -96.144 Base-Backbone interact. energy: -0.066 local terms energy: -100.103816 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -22.830 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: 2 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -226.486348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.486348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.486348 (E_RNA) where: Base-Base interactions energy: -141.591 where: short stacking energy: -67.894 Base-Backbone interact. energy: -0.135 local terms energy: -84.760033 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -195.087005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.087005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.087005 (E_RNA) where: Base-Base interactions energy: -123.502 where: short stacking energy: -54.209 Base-Backbone interact. energy: -0.423 local terms energy: -71.162638 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -9.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -133.055432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.055432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.055432 (E_RNA) where: Base-Base interactions energy: -67.801 where: short stacking energy: -35.079 Base-Backbone interact. energy: -0.206 local terms energy: -65.048120 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -85.576414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.576414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.576414 (E_RNA) where: Base-Base interactions energy: -29.229 where: short stacking energy: -26.636 Base-Backbone interact. energy: -0.216 local terms energy: -56.131803 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: 1.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -88.390858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.390858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.390858 (E_RNA) where: Base-Base interactions energy: -20.157 where: short stacking energy: -17.391 Base-Backbone interact. energy: -0.516 local terms energy: -67.717430 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -318.513071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.513071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.513071 (E_RNA) where: Base-Base interactions energy: -219.293 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.185 local terms energy: -99.034551 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -9.533 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: 3 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -248.839229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.839229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.839229 (E_RNA) where: Base-Base interactions energy: -149.490 where: short stacking energy: -91.734 Base-Backbone interact. energy: -0.054 local terms energy: -99.295353 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -23.837 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: 8 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -260.459590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.459590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.459590 (E_RNA) where: Base-Base interactions energy: -166.610 where: short stacking energy: -67.418 Base-Backbone interact. energy: -0.297 local terms energy: -93.552177 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -13.545 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: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -227.130269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.130269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.130269 (E_RNA) where: Base-Base interactions energy: -140.973 where: short stacking energy: -68.729 Base-Backbone interact. energy: 1.027 local terms energy: -87.183699 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -4.354 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -209.448433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.448433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.448433 (E_RNA) where: Base-Base interactions energy: -121.957 where: short stacking energy: -55.034 Base-Backbone interact. energy: -0.094 local terms energy: -87.397806 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -8.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -138.015580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.015580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.015580 (E_RNA) where: Base-Base interactions energy: -69.478 where: short stacking energy: -39.031 Base-Backbone interact. energy: -0.484 local terms energy: -68.054056 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -2.143 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: 1 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -80.026657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.026657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.026657 (E_RNA) where: Base-Base interactions energy: -26.003 where: short stacking energy: -24.707 Base-Backbone interact. energy: -0.199 local terms energy: -53.824695 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -10.412 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: 6.484 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: 301 Temperature: 1.350000 Total energy: -97.280929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.280929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.280929 (E_RNA) where: Base-Base interactions energy: -27.122 where: short stacking energy: -26.154 Base-Backbone interact. energy: -0.258 local terms energy: -69.901638 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: 2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -334.870374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.870374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.870374 (E_RNA) where: Base-Base interactions energy: -222.074 where: short stacking energy: -96.203 Base-Backbone interact. energy: -0.285 local terms energy: -112.511302 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -252.254829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.254829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.254829 (E_RNA) where: Base-Base interactions energy: -153.430 where: short stacking energy: -90.233 Base-Backbone interact. energy: -0.635 local terms energy: -98.189557 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -22.968 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: 8 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -279.675729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.675729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.675729 (E_RNA) where: Base-Base interactions energy: -189.120 where: short stacking energy: -95.961 Base-Backbone interact. energy: -0.014 local terms energy: -90.541428 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -217.257706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.257706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.257706 (E_RNA) where: Base-Base interactions energy: -130.131 where: short stacking energy: -56.366 Base-Backbone interact. energy: -1.084 local terms energy: -86.042509 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -18.437 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: 7 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -199.874530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.874530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.874530 (E_RNA) where: Base-Base interactions energy: -118.933 where: short stacking energy: -55.059 Base-Backbone interact. energy: -0.359 local terms energy: -80.582738 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -131.528926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.528926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.528926 (E_RNA) where: Base-Base interactions energy: -55.114 where: short stacking energy: -24.070 Base-Backbone interact. energy: -2.116 local terms energy: -74.299401 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -88.420594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.420594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.420594 (E_RNA) where: Base-Base interactions energy: -32.423 where: short stacking energy: -32.255 Base-Backbone interact. energy: -0.671 local terms energy: -55.326102 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: 6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -89.346208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.346208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.346208 (E_RNA) where: Base-Base interactions energy: -32.176 where: short stacking energy: -29.849 Base-Backbone interact. energy: -0.126 local terms energy: -57.044080 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -326.786069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.786069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.786069 (E_RNA) where: Base-Base interactions energy: -216.478 where: short stacking energy: -92.219 Base-Backbone interact. energy: -0.935 local terms energy: -109.373041 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -276.669386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.669386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.669386 (E_RNA) where: Base-Base interactions energy: -183.573 where: short stacking energy: -80.697 Base-Backbone interact. energy: -0.278 local terms energy: -92.818376 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -258.820457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.820457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.820457 (E_RNA) where: Base-Base interactions energy: -161.287 where: short stacking energy: -82.973 Base-Backbone interact. energy: -0.035 local terms energy: -97.498989 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -227.050050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.050050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.050050 (E_RNA) where: Base-Base interactions energy: -143.077 where: short stacking energy: -71.153 Base-Backbone interact. energy: -0.162 local terms energy: -83.811373 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -197.330462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.330462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.330462 (E_RNA) where: Base-Base interactions energy: -119.103 where: short stacking energy: -53.406 Base-Backbone interact. energy: -0.061 local terms energy: -78.167359 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -10.440 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: 5 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -132.476584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.476584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.476584 (E_RNA) where: Base-Base interactions energy: -62.370 where: short stacking energy: -35.502 Base-Backbone interact. energy: -0.269 local terms energy: -69.837505 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -103.902680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.902680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.902680 (E_RNA) where: Base-Base interactions energy: -35.819 where: short stacking energy: -34.364 Base-Backbone interact. energy: -0.638 local terms energy: -67.445813 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -11.267 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: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -84.949057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.949057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.949057 (E_RNA) where: Base-Base interactions energy: -28.528 where: short stacking energy: -27.081 Base-Backbone interact. energy: -0.750 local terms energy: -55.671147 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -316.592241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.592241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.592241 (E_RNA) where: Base-Base interactions energy: -209.487 where: short stacking energy: -89.232 Base-Backbone interact. energy: -1.253 local terms energy: -105.852829 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -282.235491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.235491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.235491 (E_RNA) where: Base-Base interactions energy: -187.725 where: short stacking energy: -77.493 Base-Backbone interact. energy: -0.430 local terms energy: -94.081293 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -11.110 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: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -264.969009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.969009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.969009 (E_RNA) where: Base-Base interactions energy: -157.765 where: short stacking energy: -101.074 Base-Backbone interact. energy: 0.287 local terms energy: -107.490962 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -31.850 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: 2 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -231.864847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.864847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.864847 (E_RNA) where: Base-Base interactions energy: -133.188 where: short stacking energy: -63.171 Base-Backbone interact. energy: -0.986 local terms energy: -97.691135 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -225.267709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.267709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.267709 (E_RNA) where: Base-Base interactions energy: -143.185 where: short stacking energy: -67.226 Base-Backbone interact. energy: -0.418 local terms energy: -81.664143 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -125.038191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.038191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.038191 (E_RNA) where: Base-Base interactions energy: -68.293 where: short stacking energy: -34.969 Base-Backbone interact. energy: -0.611 local terms energy: -56.133446 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -10.825 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: 1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -92.740579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.740579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.740579 (E_RNA) where: Base-Base interactions energy: -36.164 where: short stacking energy: -34.045 Base-Backbone interact. energy: -0.326 local terms energy: -56.250286 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: 4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -80.512474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.512474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.512474 (E_RNA) where: Base-Base interactions energy: -27.095 where: short stacking energy: -22.610 Base-Backbone interact. energy: -0.459 local terms energy: -52.959213 where: bonds (distance) C4'-P energy: -11.011 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: 4.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -322.097946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.097946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.097946 (E_RNA) where: Base-Base interactions energy: -219.698 where: short stacking energy: -91.463 Base-Backbone interact. energy: -0.275 local terms energy: -102.124593 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -14.722 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: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -270.703476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.703476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.703476 (E_RNA) where: Base-Base interactions energy: -168.825 where: short stacking energy: -93.367 Base-Backbone interact. energy: -0.016 local terms energy: -101.862425 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -29.508 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: 8 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -283.190820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.190820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.190820 (E_RNA) where: Base-Base interactions energy: -191.617 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.160 local terms energy: -91.414161 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -241.845536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.845536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.845536 (E_RNA) where: Base-Base interactions energy: -149.587 where: short stacking energy: -68.050 Base-Backbone interact. energy: -0.110 local terms energy: -92.148614 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -208.376247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.376247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.376247 (E_RNA) where: Base-Base interactions energy: -124.139 where: short stacking energy: -51.809 Base-Backbone interact. energy: -0.538 local terms energy: -83.699140 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -17.232 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: 5 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -142.471862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.471862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.471862 (E_RNA) where: Base-Base interactions energy: -71.047 where: short stacking energy: -36.413 Base-Backbone interact. energy: -0.350 local terms energy: -71.074928 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -84.157546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.157546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.157546 (E_RNA) where: Base-Base interactions energy: -29.853 where: short stacking energy: -22.140 Base-Backbone interact. energy: -0.432 local terms energy: -53.872644 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: 1.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -80.539756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.539756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.539756 (E_RNA) where: Base-Base interactions energy: -18.075 where: short stacking energy: -18.075 Base-Backbone interact. energy: 1.209 local terms energy: -63.673707 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: 0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -307.354341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.354341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.354341 (E_RNA) where: Base-Base interactions energy: -209.789 where: short stacking energy: -81.186 Base-Backbone interact. energy: -0.291 local terms energy: -97.273605 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -275.676821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.676821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.676821 (E_RNA) where: Base-Base interactions energy: -172.330 where: short stacking energy: -102.615 Base-Backbone interact. energy: -0.001 local terms energy: -103.346131 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -229.455697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.455697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.455697 (E_RNA) where: Base-Base interactions energy: -147.113 where: short stacking energy: -63.637 Base-Backbone interact. energy: -0.481 local terms energy: -81.861563 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -8.167 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: 306 Temperature: 1.092857 Total energy: -286.754012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.754012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.754012 (E_RNA) where: Base-Base interactions energy: -192.944 where: short stacking energy: -76.697 Base-Backbone interact. energy: -0.536 local terms energy: -93.273883 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -180.676217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.676217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.676217 (E_RNA) where: Base-Base interactions energy: -113.653 where: short stacking energy: -38.545 Base-Backbone interact. energy: -1.540 local terms energy: -65.483125 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -145.720220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.720220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.720220 (E_RNA) where: Base-Base interactions energy: -79.428 where: short stacking energy: -41.341 Base-Backbone interact. energy: -0.596 local terms energy: -65.695663 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -84.523966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.523966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.523966 (E_RNA) where: Base-Base interactions energy: -26.534 where: short stacking energy: -26.534 Base-Backbone interact. energy: -0.469 local terms energy: -57.521709 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -82.451708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.451708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.451708 (E_RNA) where: Base-Base interactions energy: -30.977 where: short stacking energy: -30.977 Base-Backbone interact. energy: -0.133 local terms energy: -51.341666 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -4.450 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -320.910661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.910661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.910661 (E_RNA) where: Base-Base interactions energy: -208.469 where: short stacking energy: -97.212 Base-Backbone interact. energy: -1.090 local terms energy: -111.352198 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -280.932556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.932556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.932556 (E_RNA) where: Base-Base interactions energy: -170.843 where: short stacking energy: -98.065 Base-Backbone interact. energy: -0.024 local terms energy: -110.065490 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -16.621 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: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -245.573905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.573905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.573905 (E_RNA) where: Base-Base interactions energy: -156.519 where: short stacking energy: -64.395 Base-Backbone interact. energy: -1.653 local terms energy: -87.402226 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -11.390 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: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -267.050764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.050764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.050764 (E_RNA) where: Base-Base interactions energy: -175.813 where: short stacking energy: -82.387 Base-Backbone interact. energy: -0.810 local terms energy: -90.427217 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -167.339380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.339380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.339380 (E_RNA) where: Base-Base interactions energy: -91.719 where: short stacking energy: -35.412 Base-Backbone interact. energy: -0.336 local terms energy: -75.284774 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -134.051336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.051336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.051336 (E_RNA) where: Base-Base interactions energy: -63.592 where: short stacking energy: -30.372 Base-Backbone interact. energy: 1.514 local terms energy: -71.974009 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -83.017611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.017611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.017611 (E_RNA) where: Base-Base interactions energy: -17.665 where: short stacking energy: -15.105 Base-Backbone interact. energy: -0.950 local terms energy: -64.402466 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: 4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -72.256018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.256018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.256018 (E_RNA) where: Base-Base interactions energy: -22.554 where: short stacking energy: -22.554 Base-Backbone interact. energy: 0.355 local terms energy: -50.057588 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: 8.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -303.740858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.740858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.740858 (E_RNA) where: Base-Base interactions energy: -198.948 where: short stacking energy: -83.058 Base-Backbone interact. energy: -1.260 local terms energy: -103.532435 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -277.151430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.151430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.151430 (E_RNA) where: Base-Base interactions energy: -171.239 where: short stacking energy: -93.335 Base-Backbone interact. energy: -0.289 local terms energy: -105.623914 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -29.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -261.187785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.187785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.187785 (E_RNA) where: Base-Base interactions energy: -176.477 where: short stacking energy: -78.423 Base-Backbone interact. energy: -0.144 local terms energy: -84.566508 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -222.988220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.988220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.988220 (E_RNA) where: Base-Base interactions energy: -140.211 where: short stacking energy: -60.652 Base-Backbone interact. energy: -0.483 local terms energy: -82.294011 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -16.987 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: 5 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -154.419166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.419166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.419166 (E_RNA) where: Base-Base interactions energy: -87.966 where: short stacking energy: -40.387 Base-Backbone interact. energy: -0.242 local terms energy: -66.210819 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -163.845168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.845168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.845168 (E_RNA) where: Base-Base interactions energy: -88.511 where: short stacking energy: -39.181 Base-Backbone interact. energy: -1.443 local terms energy: -73.890344 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -7.883 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: 308 Temperature: 1.285714 Total energy: -102.126872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.126872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.126872 (E_RNA) where: Base-Base interactions energy: -38.020 where: short stacking energy: -27.832 Base-Backbone interact. energy: -0.181 local terms energy: -63.926239 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: 5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -83.179867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.179867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.179867 (E_RNA) where: Base-Base interactions energy: -17.443 where: short stacking energy: -14.860 Base-Backbone interact. energy: 0.246 local terms energy: -65.982970 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -7.487 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: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -321.926523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.926523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.926523 (E_RNA) where: Base-Base interactions energy: -218.396 where: short stacking energy: -95.561 Base-Backbone interact. energy: -0.218 local terms energy: -103.311730 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -272.504337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.504337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.504337 (E_RNA) where: Base-Base interactions energy: -171.635 where: short stacking energy: -89.957 Base-Backbone interact. energy: -0.044 local terms energy: -100.825329 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -27.739 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: 8 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -264.716926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.716926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.716926 (E_RNA) where: Base-Base interactions energy: -174.201 where: short stacking energy: -85.000 Base-Backbone interact. energy: -0.195 local terms energy: -90.320970 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -228.313959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.313959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.313959 (E_RNA) where: Base-Base interactions energy: -146.018 where: short stacking energy: -69.641 Base-Backbone interact. energy: -0.050 local terms energy: -82.246829 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -12.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -144.866793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.866793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.866793 (E_RNA) where: Base-Base interactions energy: -75.558 where: short stacking energy: -34.861 Base-Backbone interact. energy: -0.230 local terms energy: -69.079374 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -0.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -156.075108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.075108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.075108 (E_RNA) where: Base-Base interactions energy: -96.818 where: short stacking energy: -34.346 Base-Backbone interact. energy: -0.263 local terms energy: -58.993795 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -12.201 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: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -106.676335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.676335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.676335 (E_RNA) where: Base-Base interactions energy: -44.987 where: short stacking energy: -44.987 Base-Backbone interact. energy: -0.145 local terms energy: -61.544897 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -85.270466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.270466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.270466 (E_RNA) where: Base-Base interactions energy: -18.227 where: short stacking energy: -18.227 Base-Backbone interact. energy: -0.199 local terms energy: -66.845010 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -7.675 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: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -323.802794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.802794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.802794 (E_RNA) where: Base-Base interactions energy: -226.656 where: short stacking energy: -91.837 Base-Backbone interact. energy: -0.346 local terms energy: -96.800253 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -283.195453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.195453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.195453 (E_RNA) where: Base-Base interactions energy: -173.381 where: short stacking energy: -96.762 Base-Backbone interact. energy: -0.374 local terms energy: -109.440655 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -279.222445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.222445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.222445 (E_RNA) where: Base-Base interactions energy: -183.874 where: short stacking energy: -87.927 Base-Backbone interact. energy: 0.514 local terms energy: -95.863229 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -28.236 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: 310 Temperature: 1.092857 Total energy: -218.539834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.539834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.539834 (E_RNA) where: Base-Base interactions energy: -132.875 where: short stacking energy: -61.769 Base-Backbone interact. energy: 1.370 local terms energy: -87.035290 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -155.303200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.303200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.303200 (E_RNA) where: Base-Base interactions energy: -93.559 where: short stacking energy: -47.674 Base-Backbone interact. energy: -0.184 local terms energy: -61.559985 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -126.122041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.122041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.122041 (E_RNA) where: Base-Base interactions energy: -57.920 where: short stacking energy: -31.768 Base-Backbone interact. energy: -1.476 local terms energy: -66.725964 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -9.156 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: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -104.688363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.688363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.688363 (E_RNA) where: Base-Base interactions energy: -34.118 where: short stacking energy: -33.722 Base-Backbone interact. energy: -0.063 local terms energy: -70.507756 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -6.433 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: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -75.396691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.396691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.396691 (E_RNA) where: Base-Base interactions energy: -20.439 where: short stacking energy: -17.641 Base-Backbone interact. energy: -0.212 local terms energy: -54.745410 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: 5.843 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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -325.746162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.746162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.746162 (E_RNA) where: Base-Base interactions energy: -219.876 where: short stacking energy: -83.960 Base-Backbone interact. energy: -0.246 local terms energy: -105.624635 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -17.543 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: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -305.784253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.784253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.784253 (E_RNA) where: Base-Base interactions energy: -206.060 where: short stacking energy: -86.635 Base-Backbone interact. energy: 0.877 local terms energy: -100.600587 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -9.322 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: 3 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -269.550346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.550346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.550346 (E_RNA) where: Base-Base interactions energy: -165.309 where: short stacking energy: -93.390 Base-Backbone interact. energy: -0.201 local terms energy: -104.040061 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -221.430005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.430005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.430005 (E_RNA) where: Base-Base interactions energy: -143.320 where: short stacking energy: -60.835 Base-Backbone interact. energy: -0.205 local terms energy: -77.905691 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -11.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -169.469822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.469822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.469822 (E_RNA) where: Base-Base interactions energy: -92.061 where: short stacking energy: -43.754 Base-Backbone interact. energy: -0.239 local terms energy: -77.169590 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -9.361 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: 5 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -135.706658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.706658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.706658 (E_RNA) where: Base-Base interactions energy: -68.404 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.825 local terms energy: -66.477564 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -3.690 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: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -85.648292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.648292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.648292 (E_RNA) where: Base-Base interactions energy: -30.752 where: short stacking energy: -14.314 Base-Backbone interact. energy: -0.119 local terms energy: -54.777871 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -9.230 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: 4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -81.068631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.068631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.068631 (E_RNA) where: Base-Base interactions energy: -13.421 where: short stacking energy: -13.421 Base-Backbone interact. energy: -0.275 local terms energy: -67.372015 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: 1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -306.327727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.327727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.327727 (E_RNA) where: Base-Base interactions energy: -210.076 where: short stacking energy: -85.773 Base-Backbone interact. energy: -0.096 local terms energy: -96.155968 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -316.596378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.596378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.596378 (E_RNA) where: Base-Base interactions energy: -221.650 where: short stacking energy: -91.965 Base-Backbone interact. energy: -0.462 local terms energy: -94.484835 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -22.176 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: 3 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -269.041985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.041985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.041985 (E_RNA) where: Base-Base interactions energy: -168.751 where: short stacking energy: -93.142 Base-Backbone interact. energy: -0.120 local terms energy: -100.171200 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -29.776 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: 2 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -238.622164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.622164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.622164 (E_RNA) where: Base-Base interactions energy: -146.149 where: short stacking energy: -71.224 Base-Backbone interact. energy: -0.218 local terms energy: -92.254652 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -152.025946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.025946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.025946 (E_RNA) where: Base-Base interactions energy: -72.241 where: short stacking energy: -33.168 Base-Backbone interact. energy: -0.535 local terms energy: -79.250074 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -10.523 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: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -135.786352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.786352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.786352 (E_RNA) where: Base-Base interactions energy: -72.897 where: short stacking energy: -43.962 Base-Backbone interact. energy: -0.273 local terms energy: -62.617256 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -11.499 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: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -89.351532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.351532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.351532 (E_RNA) where: Base-Base interactions energy: -38.050 where: short stacking energy: -30.180 Base-Backbone interact. energy: 0.948 local terms energy: -52.248872 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -1.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -87.080791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.080791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.080791 (E_RNA) where: Base-Base interactions energy: -33.845 where: short stacking energy: -27.370 Base-Backbone interact. energy: -0.442 local terms energy: -52.793620 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -8.700 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: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -317.420928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.420928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.420928 (E_RNA) where: Base-Base interactions energy: -214.408 where: short stacking energy: -89.843 Base-Backbone interact. energy: 0.116 local terms energy: -103.129197 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -299.853625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.853625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.853625 (E_RNA) where: Base-Base interactions energy: -207.662 where: short stacking energy: -87.800 Base-Backbone interact. energy: -0.951 local terms energy: -91.240623 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -250.751990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.751990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.751990 (E_RNA) where: Base-Base interactions energy: -154.787 where: short stacking energy: -75.970 Base-Backbone interact. energy: -0.082 local terms energy: -95.883394 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -14.534 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: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -231.806847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.806847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.806847 (E_RNA) where: Base-Base interactions energy: -150.941 where: short stacking energy: -68.029 Base-Backbone interact. energy: -0.214 local terms energy: -80.651694 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -172.881067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.881067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.881067 (E_RNA) where: Base-Base interactions energy: -97.127 where: short stacking energy: -52.685 Base-Backbone interact. energy: -0.224 local terms energy: -75.530163 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -143.835508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.835508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.835508 (E_RNA) where: Base-Base interactions energy: -75.263 where: short stacking energy: -40.483 Base-Backbone interact. energy: -0.486 local terms energy: -68.086150 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -3.962 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -79.410805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.410805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.410805 (E_RNA) where: Base-Base interactions energy: -27.700 where: short stacking energy: -21.081 Base-Backbone interact. energy: 0.144 local terms energy: -51.854667 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: 1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -75.401036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.401036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.401036 (E_RNA) where: Base-Base interactions energy: -20.701 where: short stacking energy: -20.701 Base-Backbone interact. energy: -0.320 local terms energy: -54.379765 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: 6.716 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: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -309.305178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.305178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.305178 (E_RNA) where: Base-Base interactions energy: -205.699 where: short stacking energy: -92.292 Base-Backbone interact. energy: -0.014 local terms energy: -103.591743 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -15.394 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: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -303.171434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.171434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.171434 (E_RNA) where: Base-Base interactions energy: -211.000 where: short stacking energy: -76.451 Base-Backbone interact. energy: -0.762 local terms energy: -91.409722 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -19.828 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: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -247.050343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.050343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.050343 (E_RNA) where: Base-Base interactions energy: -142.815 where: short stacking energy: -68.622 Base-Backbone interact. energy: -0.168 local terms energy: -104.067480 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -238.330374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.330374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.330374 (E_RNA) where: Base-Base interactions energy: -150.300 where: short stacking energy: -65.970 Base-Backbone interact. energy: 1.089 local terms energy: -89.119821 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -163.594373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.594373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.594373 (E_RNA) where: Base-Base interactions energy: -84.492 where: short stacking energy: -38.908 Base-Backbone interact. energy: -0.239 local terms energy: -78.863127 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -148.459770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.459770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.459770 (E_RNA) where: Base-Base interactions energy: -78.641 where: short stacking energy: -49.794 Base-Backbone interact. energy: -0.450 local terms energy: -69.368708 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -9.723 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: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -84.715410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.715410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.715410 (E_RNA) where: Base-Base interactions energy: -21.557 where: short stacking energy: -20.880 Base-Backbone interact. energy: -0.193 local terms energy: -62.965664 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: 4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -80.626548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.626548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.626548 (E_RNA) where: Base-Base interactions energy: -25.350 where: short stacking energy: -24.336 Base-Backbone interact. energy: 1.269 local terms energy: -56.545673 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: 5.363 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: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -300.738403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.738403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.738403 (E_RNA) where: Base-Base interactions energy: -207.075 where: short stacking energy: -95.757 Base-Backbone interact. energy: -0.250 local terms energy: -93.412725 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -28.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -293.077172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.077172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.077172 (E_RNA) where: Base-Base interactions energy: -202.249 where: short stacking energy: -74.170 Base-Backbone interact. energy: -0.777 local terms energy: -90.050870 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -246.400234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.400234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.400234 (E_RNA) where: Base-Base interactions energy: -145.615 where: short stacking energy: -76.515 Base-Backbone interact. energy: -0.177 local terms energy: -100.608351 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -242.940807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.940807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.940807 (E_RNA) where: Base-Base interactions energy: -155.645 where: short stacking energy: -72.369 Base-Backbone interact. energy: -0.827 local terms energy: -86.468631 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -17.732 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: 315 Temperature: 1.157143 Total energy: -182.224555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.224555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.224555 (E_RNA) where: Base-Base interactions energy: -106.456 where: short stacking energy: -45.051 Base-Backbone interact. energy: -0.976 local terms energy: -74.792581 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -169.753015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.753015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.753015 (E_RNA) where: Base-Base interactions energy: -92.082 where: short stacking energy: -49.828 Base-Backbone interact. energy: -0.134 local terms energy: -77.536997 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -13.564 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: 4 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -76.295099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.295099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.295099 (E_RNA) where: Base-Base interactions energy: -19.541 where: short stacking energy: -15.720 Base-Backbone interact. energy: -0.241 local terms energy: -56.513374 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -8.108 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: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -93.239808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.239808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.239808 (E_RNA) where: Base-Base interactions energy: -37.019 where: short stacking energy: -26.758 Base-Backbone interact. energy: -0.628 local terms energy: -55.593006 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -311.578466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.578466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.578466 (E_RNA) where: Base-Base interactions energy: -205.748 where: short stacking energy: -98.389 Base-Backbone interact. energy: -0.130 local terms energy: -105.700809 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -277.377741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.377741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.377741 (E_RNA) where: Base-Base interactions energy: -196.571 where: short stacking energy: -78.252 Base-Backbone interact. energy: -0.974 local terms energy: -79.833134 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -22.426 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: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -245.744780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.744780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.744780 (E_RNA) where: Base-Base interactions energy: -153.395 where: short stacking energy: -75.679 Base-Backbone interact. energy: 2.851 local terms energy: -95.200986 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -244.892837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.892837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.892837 (E_RNA) where: Base-Base interactions energy: -153.283 where: short stacking energy: -77.127 Base-Backbone interact. energy: -0.002 local terms energy: -91.607175 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -174.014677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.014677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.014677 (E_RNA) where: Base-Base interactions energy: -98.168 where: short stacking energy: -51.959 Base-Backbone interact. energy: -0.554 local terms energy: -75.293372 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -129.536396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.536396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.536396 (E_RNA) where: Base-Base interactions energy: -65.034 where: short stacking energy: -19.965 Base-Backbone interact. energy: -0.110 local terms energy: -64.391655 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -0.617 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -102.960725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.960725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.960725 (E_RNA) where: Base-Base interactions energy: -47.805 where: short stacking energy: -43.271 Base-Backbone interact. energy: -0.447 local terms energy: -54.708532 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -76.791229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.791229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.791229 (E_RNA) where: Base-Base interactions energy: -13.690 where: short stacking energy: -11.889 Base-Backbone interact. energy: -0.432 local terms energy: -62.668692 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: 4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -309.352619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.352619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.352619 (E_RNA) where: Base-Base interactions energy: -206.125 where: short stacking energy: -96.366 Base-Backbone interact. energy: -0.540 local terms energy: -102.687582 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -10.419 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: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -285.445097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.445097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.445097 (E_RNA) where: Base-Base interactions energy: -187.252 where: short stacking energy: -83.320 Base-Backbone interact. energy: -1.215 local terms energy: -96.977797 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -238.063713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.063713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.063713 (E_RNA) where: Base-Base interactions energy: -145.085 where: short stacking energy: -74.874 Base-Backbone interact. energy: -0.144 local terms energy: -92.835134 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -17.941 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: 2 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -240.067778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.067778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.067778 (E_RNA) where: Base-Base interactions energy: -150.516 where: short stacking energy: -64.151 Base-Backbone interact. energy: -0.662 local terms energy: -88.889240 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -12.208 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: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -180.807625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.807625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.807625 (E_RNA) where: Base-Base interactions energy: -105.053 where: short stacking energy: -51.034 Base-Backbone interact. energy: -0.212 local terms energy: -75.542896 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -8.409 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: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -148.916598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.916598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.916598 (E_RNA) where: Base-Base interactions energy: -79.027 where: short stacking energy: -37.134 Base-Backbone interact. energy: 1.317 local terms energy: -71.206797 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -5.190 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: 1 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -90.224331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.224331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.224331 (E_RNA) where: Base-Base interactions energy: -31.075 where: short stacking energy: -23.943 Base-Backbone interact. energy: -1.023 local terms energy: -58.126319 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: 2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -92.982917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.982917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.982917 (E_RNA) where: Base-Base interactions energy: -29.062 where: short stacking energy: -28.623 Base-Backbone interact. energy: 0.164 local terms energy: -64.085778 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -11.751 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: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -299.131665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.131665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.131665 (E_RNA) where: Base-Base interactions energy: -206.635 where: short stacking energy: -88.456 Base-Backbone interact. energy: -0.175 local terms energy: -92.321580 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -300.854221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.854221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.854221 (E_RNA) where: Base-Base interactions energy: -204.214 where: short stacking energy: -89.990 Base-Backbone interact. energy: -0.004 local terms energy: -96.636402 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -25.756 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: 318 Temperature: 1.028571 Total energy: -235.877762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.877762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.877762 (E_RNA) where: Base-Base interactions energy: -144.764 where: short stacking energy: -70.687 Base-Backbone interact. energy: -2.044 local terms energy: -89.069763 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -237.965851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.965851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.965851 (E_RNA) where: Base-Base interactions energy: -154.747 where: short stacking energy: -78.048 Base-Backbone interact. energy: -0.165 local terms energy: -83.053091 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -12.818 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: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -179.795469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.795469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.795469 (E_RNA) where: Base-Base interactions energy: -102.680 where: short stacking energy: -58.368 Base-Backbone interact. energy: -0.065 local terms energy: -77.050474 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -11.847 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: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -143.526943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.526943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.526943 (E_RNA) where: Base-Base interactions energy: -75.167 where: short stacking energy: -32.303 Base-Backbone interact. energy: -0.210 local terms energy: -68.150023 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: 1.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -111.739455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.739455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.739455 (E_RNA) where: Base-Base interactions energy: -35.714 where: short stacking energy: -35.714 Base-Backbone interact. energy: -0.034 local terms energy: -75.991668 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -14.293 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: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -86.757937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.757937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.757937 (E_RNA) where: Base-Base interactions energy: -27.321 where: short stacking energy: -20.647 Base-Backbone interact. energy: 0.538 local terms energy: -59.974698 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -8.970 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: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -312.207822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.207822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.207822 (E_RNA) where: Base-Base interactions energy: -207.300 where: short stacking energy: -98.005 Base-Backbone interact. energy: -0.181 local terms energy: -104.726908 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -313.396929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.396929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.396929 (E_RNA) where: Base-Base interactions energy: -205.907 where: short stacking energy: -96.746 Base-Backbone interact. energy: -0.799 local terms energy: -106.690859 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -224.477347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.477347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.477347 (E_RNA) where: Base-Base interactions energy: -147.056 where: short stacking energy: -67.911 Base-Backbone interact. energy: -0.301 local terms energy: -77.120027 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -13.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -227.177351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.177351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.177351 (E_RNA) where: Base-Base interactions energy: -143.582 where: short stacking energy: -70.447 Base-Backbone interact. energy: -0.889 local terms energy: -82.706032 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -168.433007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.433007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.433007 (E_RNA) where: Base-Base interactions energy: -91.386 where: short stacking energy: -49.808 Base-Backbone interact. energy: -0.104 local terms energy: -76.943565 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: 0.252 tors. eta vs tors. theta energy: -9.870 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: 5 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -134.166949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.166949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.166949 (E_RNA) where: Base-Base interactions energy: -80.842 where: short stacking energy: -44.247 Base-Backbone interact. energy: -0.933 local terms energy: -52.391700 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: 2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -98.484962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.484962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.484962 (E_RNA) where: Base-Base interactions energy: -35.786 where: short stacking energy: -31.394 Base-Backbone interact. energy: -0.007 local terms energy: -62.692448 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -76.270087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.270087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.270087 (E_RNA) where: Base-Base interactions energy: -16.992 where: short stacking energy: -15.819 Base-Backbone interact. energy: -0.511 local terms energy: -58.767521 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -7.542 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: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -323.485333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.485333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.485333 (E_RNA) where: Base-Base interactions energy: -214.228 where: short stacking energy: -100.795 Base-Backbone interact. energy: -0.596 local terms energy: -108.660736 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -305.142858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.142858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.142858 (E_RNA) where: Base-Base interactions energy: -202.165 where: short stacking energy: -97.509 Base-Backbone interact. energy: -0.185 local terms energy: -102.792778 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -239.070258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.070258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.070258 (E_RNA) where: Base-Base interactions energy: -153.873 where: short stacking energy: -72.377 Base-Backbone interact. energy: 0.572 local terms energy: -85.769466 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -215.671885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.671885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.671885 (E_RNA) where: Base-Base interactions energy: -131.465 where: short stacking energy: -54.111 Base-Backbone interact. energy: -0.029 local terms energy: -84.178379 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -9.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -154.722825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.722825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.722825 (E_RNA) where: Base-Base interactions energy: -84.323 where: short stacking energy: -40.640 Base-Backbone interact. energy: 2.211 local terms energy: -72.610508 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -141.807792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.807792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.807792 (E_RNA) where: Base-Base interactions energy: -61.802 where: short stacking energy: -33.388 Base-Backbone interact. energy: -0.324 local terms energy: -79.681458 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -5.040 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: 4 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -90.210582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.210582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.210582 (E_RNA) where: Base-Base interactions energy: -25.851 where: short stacking energy: -25.851 Base-Backbone interact. energy: -0.132 local terms energy: -64.227281 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: 0.846 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: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -84.873517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.873517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.873517 (E_RNA) where: Base-Base interactions energy: -29.139 where: short stacking energy: -26.440 Base-Backbone interact. energy: -1.165 local terms energy: -54.570298 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -10.265 flat angles P-C4'-P energy: -15.558 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: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -326.844198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.844198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.844198 (E_RNA) where: Base-Base interactions energy: -221.395 where: short stacking energy: -95.807 Base-Backbone interact. energy: -0.677 local terms energy: -104.771737 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -29.091 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: 8 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -287.439416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.439416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.439416 (E_RNA) where: Base-Base interactions energy: -188.844 where: short stacking energy: -85.063 Base-Backbone interact. energy: -0.394 local terms energy: -98.201829 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -14.764 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: 3 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -231.477613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.477613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.477613 (E_RNA) where: Base-Base interactions energy: -148.714 where: short stacking energy: -78.936 Base-Backbone interact. energy: -0.869 local terms energy: -81.894235 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -217.727493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.727493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.727493 (E_RNA) where: Base-Base interactions energy: -136.126 where: short stacking energy: -57.569 Base-Backbone interact. energy: -1.341 local terms energy: -80.260546 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -11.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -164.617740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.617740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.617740 (E_RNA) where: Base-Base interactions energy: -89.329 where: short stacking energy: -45.923 Base-Backbone interact. energy: -0.360 local terms energy: -74.929157 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -8.807 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: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -145.674431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.674431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.674431 (E_RNA) where: Base-Base interactions energy: -70.718 where: short stacking energy: -40.019 Base-Backbone interact. energy: 0.130 local terms energy: -75.087246 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -7.341 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: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -95.400111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.400111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.400111 (E_RNA) where: Base-Base interactions energy: -35.172 where: short stacking energy: -29.752 Base-Backbone interact. energy: -0.419 local terms energy: -59.808854 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -82.746233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.746233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.746233 (E_RNA) where: Base-Base interactions energy: -31.825 where: short stacking energy: -19.425 Base-Backbone interact. energy: 1.756 local terms energy: -52.677937 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -10.828 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: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -328.076917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.076917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.076917 (E_RNA) where: Base-Base interactions energy: -228.377 where: short stacking energy: -93.723 Base-Backbone interact. energy: 1.499 local terms energy: -101.198655 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -25.361 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: 8 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -287.960111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.960111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.960111 (E_RNA) where: Base-Base interactions energy: -188.793 where: short stacking energy: -83.732 Base-Backbone interact. energy: -0.239 local terms energy: -98.927607 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -14.007 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: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -227.892269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.892269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.892269 (E_RNA) where: Base-Base interactions energy: -148.061 where: short stacking energy: -59.685 Base-Backbone interact. energy: -0.025 local terms energy: -79.806202 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -227.278319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.278319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.278319 (E_RNA) where: Base-Base interactions energy: -140.770 where: short stacking energy: -65.120 Base-Backbone interact. energy: -0.251 local terms energy: -86.256768 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -11.838 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: 7 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -137.673418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.673418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.673418 (E_RNA) where: Base-Base interactions energy: -73.278 where: short stacking energy: -43.940 Base-Backbone interact. energy: -0.204 local terms energy: -64.191575 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -7.074 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: 5 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -150.372861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.372861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.372861 (E_RNA) where: Base-Base interactions energy: -85.232 where: short stacking energy: -42.069 Base-Backbone interact. energy: -0.304 local terms energy: -64.836419 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -10.758 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: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -85.413804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.413804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.413804 (E_RNA) where: Base-Base interactions energy: -27.321 where: short stacking energy: -15.561 Base-Backbone interact. energy: 0.836 local terms energy: -58.929107 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: 6.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -93.879604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.879604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.879604 (E_RNA) where: Base-Base interactions energy: -40.831 where: short stacking energy: -35.063 Base-Backbone interact. energy: -0.231 local terms energy: -52.817493 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -4.900 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: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -329.934006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.934006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.934006 (E_RNA) where: Base-Base interactions energy: -218.868 where: short stacking energy: -105.671 Base-Backbone interact. energy: -0.272 local terms energy: -110.794285 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -281.134762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.134762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.134762 (E_RNA) where: Base-Base interactions energy: -183.424 where: short stacking energy: -80.705 Base-Backbone interact. energy: -0.499 local terms energy: -97.212252 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -243.724439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.724439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.724439 (E_RNA) where: Base-Base interactions energy: -153.300 where: short stacking energy: -64.377 Base-Backbone interact. energy: -0.619 local terms energy: -89.805674 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -234.335135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.335135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.335135 (E_RNA) where: Base-Base interactions energy: -148.456 where: short stacking energy: -69.801 Base-Backbone interact. energy: -0.366 local terms energy: -85.513105 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -15.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -144.028088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.028088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.028088 (E_RNA) where: Base-Base interactions energy: -69.984 where: short stacking energy: -43.743 Base-Backbone interact. energy: -0.352 local terms energy: -73.691464 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -14.753 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: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -154.500402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.500402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.500402 (E_RNA) where: Base-Base interactions energy: -83.235 where: short stacking energy: -42.757 Base-Backbone interact. energy: -0.378 local terms energy: -70.887481 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -11.105 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: 1 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -96.069266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.069266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.069266 (E_RNA) where: Base-Base interactions energy: -25.153 where: short stacking energy: -25.153 Base-Backbone interact. energy: -0.423 local terms energy: -70.493152 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: 2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -85.979823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.979823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.979823 (E_RNA) where: Base-Base interactions energy: -22.750 where: short stacking energy: -22.177 Base-Backbone interact. energy: 1.388 local terms energy: -64.617828 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: 4.191 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: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -316.152571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.152571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.152571 (E_RNA) where: Base-Base interactions energy: -212.859 where: short stacking energy: -97.340 Base-Backbone interact. energy: -0.049 local terms energy: -103.244398 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -28.142 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: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -279.948369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.948369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.948369 (E_RNA) where: Base-Base interactions energy: -183.678 where: short stacking energy: -81.927 Base-Backbone interact. energy: -0.179 local terms energy: -96.091269 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -250.411851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.411851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.411851 (E_RNA) where: Base-Base interactions energy: -181.359 where: short stacking energy: -66.308 Base-Backbone interact. energy: -0.293 local terms energy: -68.759134 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -11.053 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -9.897 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: 324 Temperature: 1.092857 Total energy: -227.395867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.395867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.395867 (E_RNA) where: Base-Base interactions energy: -147.277 where: short stacking energy: -69.338 Base-Backbone interact. energy: 0.244 local terms energy: -80.363224 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -155.915268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.915268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.915268 (E_RNA) where: Base-Base interactions energy: -79.242 where: short stacking energy: -41.402 Base-Backbone interact. energy: -0.263 local terms energy: -76.410807 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -126.860960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.860960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.860960 (E_RNA) where: Base-Base interactions energy: -69.173 where: short stacking energy: -38.236 Base-Backbone interact. energy: 0.541 local terms energy: -58.228724 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -3.670 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: 4 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -99.565921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.565921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.565921 (E_RNA) where: Base-Base interactions energy: -33.751 where: short stacking energy: -27.460 Base-Backbone interact. energy: -0.164 local terms energy: -65.650976 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -96.199928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.199928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.199928 (E_RNA) where: Base-Base interactions energy: -28.594 where: short stacking energy: -28.212 Base-Backbone interact. energy: 3.268 local terms energy: -70.873501 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -12.307 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: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -335.685776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.685776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.685776 (E_RNA) where: Base-Base interactions energy: -224.034 where: short stacking energy: -98.207 Base-Backbone interact. energy: -0.932 local terms energy: -110.720529 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -288.733575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.733575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.733575 (E_RNA) where: Base-Base interactions energy: -192.715 where: short stacking energy: -85.134 Base-Backbone interact. energy: -0.125 local terms energy: -95.893950 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -249.058657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.058657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.058657 (E_RNA) where: Base-Base interactions energy: -173.610 where: short stacking energy: -59.350 Base-Backbone interact. energy: -0.060 local terms energy: -75.387947 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -13.447 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -234.918486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.918486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.918486 (E_RNA) where: Base-Base interactions energy: -143.490 where: short stacking energy: -64.948 Base-Backbone interact. energy: -1.133 local terms energy: -90.295396 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -14.896 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: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -145.322756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.322756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.322756 (E_RNA) where: Base-Base interactions energy: -71.229 where: short stacking energy: -40.042 Base-Backbone interact. energy: -0.229 local terms energy: -73.863865 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -10.613 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: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -140.603988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.603988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.603988 (E_RNA) where: Base-Base interactions energy: -74.465 where: short stacking energy: -40.495 Base-Backbone interact. energy: 0.419 local terms energy: -66.558202 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -85.302936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.302936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.302936 (E_RNA) where: Base-Base interactions energy: -25.641 where: short stacking energy: -25.235 Base-Backbone interact. energy: 0.174 local terms energy: -59.836475 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -13.314 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: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -78.929945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.929945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.929945 (E_RNA) where: Base-Base interactions energy: -25.946 where: short stacking energy: -25.946 Base-Backbone interact. energy: -0.228 local terms energy: -52.756088 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -11.660 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: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -326.715382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.715382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.715382 (E_RNA) where: Base-Base interactions energy: -227.558 where: short stacking energy: -103.381 Base-Backbone interact. energy: -0.124 local terms energy: -99.032755 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -17.231 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: 8 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -291.670728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.670728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.670728 (E_RNA) where: Base-Base interactions energy: -196.375 where: short stacking energy: -90.753 Base-Backbone interact. energy: -0.111 local terms energy: -95.185368 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -256.052778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.052778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.052778 (E_RNA) where: Base-Base interactions energy: -169.966 where: short stacking energy: -74.532 Base-Backbone interact. energy: -0.436 local terms energy: -85.651094 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -226.146142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.146142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.146142 (E_RNA) where: Base-Base interactions energy: -138.151 where: short stacking energy: -67.057 Base-Backbone interact. energy: -0.431 local terms energy: -87.564826 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -162.499958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.499958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.499958 (E_RNA) where: Base-Base interactions energy: -94.445 where: short stacking energy: -56.426 Base-Backbone interact. energy: -0.167 local terms energy: -67.887799 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -6.791 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: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -144.898005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.898005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.898005 (E_RNA) where: Base-Base interactions energy: -86.020 where: short stacking energy: -44.143 Base-Backbone interact. energy: -0.995 local terms energy: -57.882780 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -92.413548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.413548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.413548 (E_RNA) where: Base-Base interactions energy: -34.093 where: short stacking energy: -33.567 Base-Backbone interact. energy: -0.267 local terms energy: -58.054397 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -6.751 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: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -85.246152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.246152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.246152 (E_RNA) where: Base-Base interactions energy: -21.564 where: short stacking energy: -21.564 Base-Backbone interact. energy: -0.257 local terms energy: -63.424226 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: 9.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -327.095178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.095178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.095178 (E_RNA) where: Base-Base interactions energy: -225.830 where: short stacking energy: -97.927 Base-Backbone interact. energy: 0.527 local terms energy: -101.792580 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -14.511 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: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -296.183371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.183371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.183371 (E_RNA) where: Base-Base interactions energy: -195.015 where: short stacking energy: -81.850 Base-Backbone interact. energy: -0.714 local terms energy: -100.455015 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -247.465212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.465212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.465212 (E_RNA) where: Base-Base interactions energy: -172.174 where: short stacking energy: -61.347 Base-Backbone interact. energy: 0.093 local terms energy: -75.383743 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -13.422 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: 3 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -225.562198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.562198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.562198 (E_RNA) where: Base-Base interactions energy: -137.538 where: short stacking energy: -67.483 Base-Backbone interact. energy: -0.182 local terms energy: -87.842225 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -14.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -171.219827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.219827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.219827 (E_RNA) where: Base-Base interactions energy: -88.542 where: short stacking energy: -51.073 Base-Backbone interact. energy: -0.283 local terms energy: -82.395040 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -6.250 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: 7 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -143.170351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.170351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.170351 (E_RNA) where: Base-Base interactions energy: -73.815 where: short stacking energy: -29.501 Base-Backbone interact. energy: -0.472 local terms energy: -68.883661 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -86.178168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.178168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.178168 (E_RNA) where: Base-Base interactions energy: -25.973 where: short stacking energy: -18.579 Base-Backbone interact. energy: -0.289 local terms energy: -59.915817 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: 10.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -106.778729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.778729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.778729 (E_RNA) where: Base-Base interactions energy: -32.281 where: short stacking energy: -31.352 Base-Backbone interact. energy: -0.043 local terms energy: -74.455122 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -3.338 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: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -321.488425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.488425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.488425 (E_RNA) where: Base-Base interactions energy: -217.981 where: short stacking energy: -105.566 Base-Backbone interact. energy: -1.005 local terms energy: -102.502360 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -291.340439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.340439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.340439 (E_RNA) where: Base-Base interactions energy: -198.117 where: short stacking energy: -80.581 Base-Backbone interact. energy: -0.392 local terms energy: -92.831375 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -246.419340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.419340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.419340 (E_RNA) where: Base-Base interactions energy: -161.220 where: short stacking energy: -65.052 Base-Backbone interact. energy: -1.466 local terms energy: -83.733500 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -233.603274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.603274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.603274 (E_RNA) where: Base-Base interactions energy: -144.603 where: short stacking energy: -70.123 Base-Backbone interact. energy: -0.070 local terms energy: -88.930225 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -16.218 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: 5 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -166.865311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.865311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.865311 (E_RNA) where: Base-Base interactions energy: -81.052 where: short stacking energy: -42.896 Base-Backbone interact. energy: -0.637 local terms energy: -85.176576 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -148.200252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.200252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.200252 (E_RNA) where: Base-Base interactions energy: -77.486 where: short stacking energy: -46.285 Base-Backbone interact. energy: -0.854 local terms energy: -69.859867 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -6.812 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: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -101.407149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.407149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.407149 (E_RNA) where: Base-Base interactions energy: -30.903 where: short stacking energy: -29.360 Base-Backbone interact. energy: -0.133 local terms energy: -70.371125 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -9.431 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -90.773264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.773264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.773264 (E_RNA) where: Base-Base interactions energy: -30.379 where: short stacking energy: -30.351 Base-Backbone interact. energy: -0.078 local terms energy: -60.315948 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -0.787 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -311.210105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.210105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.210105 (E_RNA) where: Base-Base interactions energy: -212.941 where: short stacking energy: -89.420 Base-Backbone interact. energy: -0.025 local terms energy: -98.244620 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -12.737 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: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -292.800109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.800109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.800109 (E_RNA) where: Base-Base interactions energy: -192.914 where: short stacking energy: -82.579 Base-Backbone interact. energy: -0.138 local terms energy: -99.747872 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -27.231 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: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -251.191689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.191689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.191689 (E_RNA) where: Base-Base interactions energy: -166.178 where: short stacking energy: -56.770 Base-Backbone interact. energy: -0.204 local terms energy: -84.810071 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -10.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -217.854217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.854217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.854217 (E_RNA) where: Base-Base interactions energy: -130.977 where: short stacking energy: -67.890 Base-Backbone interact. energy: -0.409 local terms energy: -86.468058 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -157.905733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.905733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.905733 (E_RNA) where: Base-Base interactions energy: -73.696 where: short stacking energy: -40.059 Base-Backbone interact. energy: -0.359 local terms energy: -83.850880 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -9.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -140.164734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.164734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.164734 (E_RNA) where: Base-Base interactions energy: -70.632 where: short stacking energy: -38.815 Base-Backbone interact. energy: -1.256 local terms energy: -68.277020 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -2.253 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: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -110.410149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.410149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.410149 (E_RNA) where: Base-Base interactions energy: -43.793 where: short stacking energy: -43.793 Base-Backbone interact. energy: -0.140 local terms energy: -66.477003 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -4.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -87.565634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.565634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.565634 (E_RNA) where: Base-Base interactions energy: -25.095 where: short stacking energy: -23.668 Base-Backbone interact. energy: -0.127 local terms energy: -62.343348 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -296.159050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.159050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.159050 (E_RNA) where: Base-Base interactions energy: -193.449 where: short stacking energy: -83.387 Base-Backbone interact. energy: 0.953 local terms energy: -103.663334 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -304.395862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.395862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.395862 (E_RNA) where: Base-Base interactions energy: -213.180 where: short stacking energy: -95.196 Base-Backbone interact. energy: -0.208 local terms energy: -91.007701 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -230.100455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.100455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.100455 (E_RNA) where: Base-Base interactions energy: -140.344 where: short stacking energy: -69.401 Base-Backbone interact. energy: -0.077 local terms energy: -89.679800 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -223.929901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.929901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.929901 (E_RNA) where: Base-Base interactions energy: -149.475 where: short stacking energy: -57.827 Base-Backbone interact. energy: 0.512 local terms energy: -74.967199 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -11.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -153.840824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.840824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.840824 (E_RNA) where: Base-Base interactions energy: -74.436 where: short stacking energy: -48.294 Base-Backbone interact. energy: -0.207 local terms energy: -79.198353 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -11.213 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: 7 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -154.529984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.529984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.529984 (E_RNA) where: Base-Base interactions energy: -86.821 where: short stacking energy: -47.618 Base-Backbone interact. energy: -0.065 local terms energy: -67.643412 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -9.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -98.851427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.851427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.851427 (E_RNA) where: Base-Base interactions energy: -30.470 where: short stacking energy: -29.954 Base-Backbone interact. energy: -0.172 local terms energy: -68.210131 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -90.440952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.440952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.440952 (E_RNA) where: Base-Base interactions energy: -21.785 where: short stacking energy: -21.785 Base-Backbone interact. energy: -0.055 local terms energy: -68.601371 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: 2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -296.467751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.467751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.467751 (E_RNA) where: Base-Base interactions energy: -196.133 where: short stacking energy: -92.081 Base-Backbone interact. energy: -0.159 local terms energy: -100.176626 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -265.657777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.657777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.657777 (E_RNA) where: Base-Base interactions energy: -171.299 where: short stacking energy: -75.577 Base-Backbone interact. energy: -0.337 local terms energy: -94.021589 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -231.816959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.816959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.816959 (E_RNA) where: Base-Base interactions energy: -140.849 where: short stacking energy: -70.508 Base-Backbone interact. energy: -3.210 local terms energy: -87.757893 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -226.835589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.835589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.835589 (E_RNA) where: Base-Base interactions energy: -145.926 where: short stacking energy: -60.730 Base-Backbone interact. energy: 1.255 local terms energy: -82.165241 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -163.284406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.284406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.284406 (E_RNA) where: Base-Base interactions energy: -86.821 where: short stacking energy: -51.680 Base-Backbone interact. energy: 0.317 local terms energy: -76.780590 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -12.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -144.283481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.283481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.283481 (E_RNA) where: Base-Base interactions energy: -75.705 where: short stacking energy: -45.218 Base-Backbone interact. energy: -0.062 local terms energy: -68.516883 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -104.028836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.028836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.028836 (E_RNA) where: Base-Base interactions energy: -48.856 where: short stacking energy: -32.340 Base-Backbone interact. energy: -0.051 local terms energy: -55.122024 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: 2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -90.525535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.525535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.525535 (E_RNA) where: Base-Base interactions energy: -36.273 where: short stacking energy: -36.273 Base-Backbone interact. energy: -0.139 local terms energy: -54.113366 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -10.332 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -4.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -287.196083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.196083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.196083 (E_RNA) where: Base-Base interactions energy: -187.287 where: short stacking energy: -83.310 Base-Backbone interact. energy: 0.222 local terms energy: -100.131085 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -297.910466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.910466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.910466 (E_RNA) where: Base-Base interactions energy: -209.410 where: short stacking energy: -97.690 Base-Backbone interact. energy: -0.198 local terms energy: -88.302469 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -27.828 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: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -230.995757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.995757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.995757 (E_RNA) where: Base-Base interactions energy: -144.010 where: short stacking energy: -66.265 Base-Backbone interact. energy: -0.202 local terms energy: -86.783586 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -14.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -233.767563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.767563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.767563 (E_RNA) where: Base-Base interactions energy: -152.940 where: short stacking energy: -69.319 Base-Backbone interact. energy: -1.605 local terms energy: -79.222428 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -14.481 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: 5 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -174.792613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.792613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.792613 (E_RNA) where: Base-Base interactions energy: -104.179 where: short stacking energy: -53.223 Base-Backbone interact. energy: -0.145 local terms energy: -70.468483 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -6.327 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: 332 Temperature: 1.221429 Total energy: -141.456503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.456503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.456503 (E_RNA) where: Base-Base interactions energy: -69.188 where: short stacking energy: -42.086 Base-Backbone interact. energy: -0.012 local terms energy: -72.256322 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -8.942 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -122.056286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.056286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.056286 (E_RNA) where: Base-Base interactions energy: -33.779 where: short stacking energy: -33.341 Base-Backbone interact. energy: -0.004 local terms energy: -88.273250 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -11.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -100.976051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.976051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.976051 (E_RNA) where: Base-Base interactions energy: -39.159 where: short stacking energy: -34.154 Base-Backbone interact. energy: -0.291 local terms energy: -61.525377 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -8.485 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -330.952785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.952785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.952785 (E_RNA) where: Base-Base interactions energy: -217.051 where: short stacking energy: -108.104 Base-Backbone interact. energy: -0.645 local terms energy: -113.257156 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -290.936936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.936936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.936936 (E_RNA) where: Base-Base interactions energy: -195.286 where: short stacking energy: -91.953 Base-Backbone interact. energy: -0.125 local terms energy: -95.525743 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -10.968 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: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -230.806637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.806637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.806637 (E_RNA) where: Base-Base interactions energy: -143.737 where: short stacking energy: -57.027 Base-Backbone interact. energy: -0.504 local terms energy: -86.565348 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -214.069009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.069009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.069009 (E_RNA) where: Base-Base interactions energy: -134.640 where: short stacking energy: -59.324 Base-Backbone interact. energy: -0.357 local terms energy: -79.071683 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -129.121877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.121877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.121877 (E_RNA) where: Base-Base interactions energy: -69.881 where: short stacking energy: -35.217 Base-Backbone interact. energy: -0.579 local terms energy: -58.661796 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -135.246221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.246221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.246221 (E_RNA) where: Base-Base interactions energy: -73.867 where: short stacking energy: -45.648 Base-Backbone interact. energy: 0.963 local terms energy: -62.342477 where: bonds (distance) C4'-P energy: -9.968 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -6.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -105.995581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.995581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.995581 (E_RNA) where: Base-Base interactions energy: -42.256 where: short stacking energy: -42.256 Base-Backbone interact. energy: -0.102 local terms energy: -63.637919 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -10.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -84.964155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.964155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.964155 (E_RNA) where: Base-Base interactions energy: -22.715 where: short stacking energy: -20.586 Base-Backbone interact. energy: 0.207 local terms energy: -62.456119 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: 1.698 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: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -326.603791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.603791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.603791 (E_RNA) where: Base-Base interactions energy: -216.669 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.886 local terms energy: -109.048744 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -31.372 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: 8 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -294.646229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.646229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.646229 (E_RNA) where: Base-Base interactions energy: -191.508 where: short stacking energy: -93.262 Base-Backbone interact. energy: -0.209 local terms energy: -102.928789 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -26.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -237.489618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.489618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.489618 (E_RNA) where: Base-Base interactions energy: -161.195 where: short stacking energy: -65.487 Base-Backbone interact. energy: -1.168 local terms energy: -75.126463 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -206.374363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.374363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.374363 (E_RNA) where: Base-Base interactions energy: -120.049 where: short stacking energy: -46.455 Base-Backbone interact. energy: -0.222 local terms energy: -86.103759 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -11.259 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: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -144.173595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.173595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.173595 (E_RNA) where: Base-Base interactions energy: -79.193 where: short stacking energy: -36.716 Base-Backbone interact. energy: -0.206 local terms energy: -64.774164 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -2.829 tors. eta vs tors. theta energy: -1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -115.035536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.035536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.035536 (E_RNA) where: Base-Base interactions energy: -55.902 where: short stacking energy: -31.627 Base-Backbone interact. energy: -0.260 local terms energy: -58.873307 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -82.733803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.733803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.733803 (E_RNA) where: Base-Base interactions energy: -22.605 where: short stacking energy: -22.605 Base-Backbone interact. energy: -0.063 local terms energy: -60.066387 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: 0.862 tors. eta vs tors. theta energy: -2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -83.669815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.669815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.669815 (E_RNA) where: Base-Base interactions energy: -14.983 where: short stacking energy: -14.983 Base-Backbone interact. energy: 0.237 local terms energy: -68.923497 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -324.907670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.907670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.907670 (E_RNA) where: Base-Base interactions energy: -217.927 where: short stacking energy: -101.550 Base-Backbone interact. energy: -0.102 local terms energy: -106.878850 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -281.527355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.527355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.527355 (E_RNA) where: Base-Base interactions energy: -179.575 where: short stacking energy: -80.325 Base-Backbone interact. energy: -0.860 local terms energy: -101.092051 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -234.782145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.782145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.782145 (E_RNA) where: Base-Base interactions energy: -153.794 where: short stacking energy: -65.505 Base-Backbone interact. energy: -0.152 local terms energy: -80.836827 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -19.834 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: 5 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -171.650657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.650657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.650657 (E_RNA) where: Base-Base interactions energy: -87.401 where: short stacking energy: -49.642 Base-Backbone interact. energy: 0.111 local terms energy: -84.360055 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -213.983703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.983703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.983703 (E_RNA) where: Base-Base interactions energy: -137.002 where: short stacking energy: -69.664 Base-Backbone interact. energy: 0.286 local terms energy: -77.266816 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -10.107 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -16.361 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: 1 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -114.363397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.363397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.363397 (E_RNA) where: Base-Base interactions energy: -39.119 where: short stacking energy: -35.145 Base-Backbone interact. energy: -0.176 local terms energy: -75.068517 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: 0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -111.864574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.864574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.864574 (E_RNA) where: Base-Base interactions energy: -59.778 where: short stacking energy: -31.755 Base-Backbone interact. energy: -1.247 local terms energy: -50.839264 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -79.138138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.138138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.138138 (E_RNA) where: Base-Base interactions energy: -18.547 where: short stacking energy: -17.813 Base-Backbone interact. energy: -0.152 local terms energy: -60.438883 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -8.189 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: 6.252 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: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -309.994491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.994491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.994491 (E_RNA) where: Base-Base interactions energy: -197.035 where: short stacking energy: -87.765 Base-Backbone interact. energy: -0.182 local terms energy: -112.776670 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -275.264470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.264470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.264470 (E_RNA) where: Base-Base interactions energy: -183.693 where: short stacking energy: -74.590 Base-Backbone interact. energy: -0.699 local terms energy: -90.871756 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -250.690131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.690131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.690131 (E_RNA) where: Base-Base interactions energy: -163.921 where: short stacking energy: -62.408 Base-Backbone interact. energy: -0.145 local terms energy: -86.624270 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -24.367 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: 5 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -176.433889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.433889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.433889 (E_RNA) where: Base-Base interactions energy: -93.607 where: short stacking energy: -64.521 Base-Backbone interact. energy: -0.301 local terms energy: -82.525919 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -225.192090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.192090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.192090 (E_RNA) where: Base-Base interactions energy: -140.443 where: short stacking energy: -64.667 Base-Backbone interact. energy: -0.539 local terms energy: -84.209995 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -113.702359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.702359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.702359 (E_RNA) where: Base-Base interactions energy: -37.617 where: short stacking energy: -37.617 Base-Backbone interact. energy: -0.005 local terms energy: -76.079592 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -135.914112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.914112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.914112 (E_RNA) where: Base-Base interactions energy: -71.356 where: short stacking energy: -42.921 Base-Backbone interact. energy: -0.250 local terms energy: -64.307900 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -76.835664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.835664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.835664 (E_RNA) where: Base-Base interactions energy: -25.031 where: short stacking energy: -22.856 Base-Backbone interact. energy: -0.227 local terms energy: -51.577198 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -2.116 tors. eta vs tors. theta energy: 2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -311.328063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.328063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.328063 (E_RNA) where: Base-Base interactions energy: -202.703 where: short stacking energy: -95.678 Base-Backbone interact. energy: -0.441 local terms energy: -108.184257 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -293.575488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.575488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.575488 (E_RNA) where: Base-Base interactions energy: -196.372 where: short stacking energy: -88.579 Base-Backbone interact. energy: -0.143 local terms energy: -97.060969 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -253.335448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.335448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.335448 (E_RNA) where: Base-Base interactions energy: -165.040 where: short stacking energy: -78.044 Base-Backbone interact. energy: -0.384 local terms energy: -87.912325 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -21.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -228.654180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.654180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.654180 (E_RNA) where: Base-Base interactions energy: -143.828 where: short stacking energy: -64.759 Base-Backbone interact. energy: -0.179 local terms energy: -84.646738 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -157.073780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.073780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.073780 (E_RNA) where: Base-Base interactions energy: -87.166 where: short stacking energy: -40.274 Base-Backbone interact. energy: -0.933 local terms energy: -68.974891 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -149.243504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.243504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.243504 (E_RNA) where: Base-Base interactions energy: -75.725 where: short stacking energy: -35.761 Base-Backbone interact. energy: -0.575 local terms energy: -72.943338 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -91.735198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.735198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.735198 (E_RNA) where: Base-Base interactions energy: -34.211 where: short stacking energy: -28.253 Base-Backbone interact. energy: -0.221 local terms energy: -57.302775 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: 1.111 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: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -91.575358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.575358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.575358 (E_RNA) where: Base-Base interactions energy: -32.872 where: short stacking energy: -29.240 Base-Backbone interact. energy: -0.049 local terms energy: -58.655030 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: 3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -295.041838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.041838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.041838 (E_RNA) where: Base-Base interactions energy: -198.539 where: short stacking energy: -89.907 Base-Backbone interact. energy: -0.498 local terms energy: -96.004615 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -10.928 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: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -305.530285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.530285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.530285 (E_RNA) where: Base-Base interactions energy: -195.642 where: short stacking energy: -88.071 Base-Backbone interact. energy: -0.099 local terms energy: -109.788797 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -26.081 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: 2 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -241.369672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.369672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.369672 (E_RNA) where: Base-Base interactions energy: -164.811 where: short stacking energy: -66.216 Base-Backbone interact. energy: 0.930 local terms energy: -77.488599 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -234.605213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.605213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.605213 (E_RNA) where: Base-Base interactions energy: -156.774 where: short stacking energy: -74.850 Base-Backbone interact. energy: -0.065 local terms energy: -77.765641 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -152.143053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.143053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.143053 (E_RNA) where: Base-Base interactions energy: -88.050 where: short stacking energy: -52.257 Base-Backbone interact. energy: -0.278 local terms energy: -63.815509 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -12.361 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -149.925264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.925264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.925264 (E_RNA) where: Base-Base interactions energy: -73.265 where: short stacking energy: -45.751 Base-Backbone interact. energy: -1.349 local terms energy: -75.311903 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -9.080 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: 338 Temperature: 1.285714 Total energy: -78.671127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.671127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.671127 (E_RNA) where: Base-Base interactions energy: -20.430 where: short stacking energy: -20.407 Base-Backbone interact. energy: -0.292 local terms energy: -57.949292 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -11.879 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: 3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -81.241049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.241049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.241049 (E_RNA) where: Base-Base interactions energy: -27.273 where: short stacking energy: -27.473 Base-Backbone interact. energy: -0.168 local terms energy: -53.799712 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: 0.127 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: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -286.248340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.248340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.248340 (E_RNA) where: Base-Base interactions energy: -190.358 where: short stacking energy: -87.256 Base-Backbone interact. energy: 0.695 local terms energy: -96.584656 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -13.489 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: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -307.952958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.952958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.952958 (E_RNA) where: Base-Base interactions energy: -208.875 where: short stacking energy: -92.251 Base-Backbone interact. energy: -0.041 local terms energy: -99.037172 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -227.585146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.585146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.585146 (E_RNA) where: Base-Base interactions energy: -140.963 where: short stacking energy: -63.438 Base-Backbone interact. energy: 1.032 local terms energy: -87.654218 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -14.941 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: 3 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -248.531792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.531792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.531792 (E_RNA) where: Base-Base interactions energy: -155.750 where: short stacking energy: -80.172 Base-Backbone interact. energy: -0.002 local terms energy: -92.779196 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -148.785353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.785353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.785353 (E_RNA) where: Base-Base interactions energy: -84.828 where: short stacking energy: -42.357 Base-Backbone interact. energy: 1.690 local terms energy: -65.647277 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -160.169716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.169716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.169716 (E_RNA) where: Base-Base interactions energy: -101.245 where: short stacking energy: -44.746 Base-Backbone interact. energy: -0.101 local terms energy: -58.823380 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -87.204254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.204254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.204254 (E_RNA) where: Base-Base interactions energy: -25.634 where: short stacking energy: -25.634 Base-Backbone interact. energy: -0.228 local terms energy: -61.342315 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -78.659120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.659120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.659120 (E_RNA) where: Base-Base interactions energy: -28.649 where: short stacking energy: -16.350 Base-Backbone interact. energy: -0.489 local terms energy: -49.520640 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -2.726 tors. eta vs tors. theta energy: 10.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -309.692546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.692546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.692546 (E_RNA) where: Base-Base interactions energy: -211.267 where: short stacking energy: -99.625 Base-Backbone interact. energy: 0.004 local terms energy: -98.430042 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -25.450 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: 8 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -293.157875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.157875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.157875 (E_RNA) where: Base-Base interactions energy: -193.082 where: short stacking energy: -91.840 Base-Backbone interact. energy: -0.206 local terms energy: -99.869699 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -269.263464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.263464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.263464 (E_RNA) where: Base-Base interactions energy: -173.791 where: short stacking energy: -84.824 Base-Backbone interact. energy: -0.877 local terms energy: -94.595927 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -22.526 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: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -209.032193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.032193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.032193 (E_RNA) where: Base-Base interactions energy: -125.690 where: short stacking energy: -60.437 Base-Backbone interact. energy: -0.121 local terms energy: -83.220848 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -162.954560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.954560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.954560 (E_RNA) where: Base-Base interactions energy: -87.370 where: short stacking energy: -37.772 Base-Backbone interact. energy: -0.391 local terms energy: -75.194178 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -10.567 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: 7 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -150.855668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.855668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.855668 (E_RNA) where: Base-Base interactions energy: -79.936 where: short stacking energy: -38.909 Base-Backbone interact. energy: -0.493 local terms energy: -70.427290 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -7.060 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: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -87.121199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.121199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.121199 (E_RNA) where: Base-Base interactions energy: -21.902 where: short stacking energy: -21.902 Base-Backbone interact. energy: -0.196 local terms energy: -65.023329 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: 2.748 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: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -83.632769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.632769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.632769 (E_RNA) where: Base-Base interactions energy: -22.718 where: short stacking energy: -21.951 Base-Backbone interact. energy: -0.179 local terms energy: -60.735407 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -11.970 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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -300.708837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.708837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.708837 (E_RNA) where: Base-Base interactions energy: -194.586 where: short stacking energy: -92.887 Base-Backbone interact. energy: -0.421 local terms energy: -105.702089 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -280.713206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.713206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.713206 (E_RNA) where: Base-Base interactions energy: -177.243 where: short stacking energy: -81.699 Base-Backbone interact. energy: -0.255 local terms energy: -103.215104 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -284.332518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.332518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.332518 (E_RNA) where: Base-Base interactions energy: -188.666 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.156 local terms energy: -95.509995 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -206.173536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.173536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.173536 (E_RNA) where: Base-Base interactions energy: -125.415 where: short stacking energy: -58.879 Base-Backbone interact. energy: -0.143 local terms energy: -80.615634 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -12.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -177.808909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.808909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.808909 (E_RNA) where: Base-Base interactions energy: -93.441 where: short stacking energy: -49.692 Base-Backbone interact. energy: -0.067 local terms energy: -84.300589 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -8.415 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: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -103.138391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.138391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.138391 (E_RNA) where: Base-Base interactions energy: -38.232 where: short stacking energy: -27.810 Base-Backbone interact. energy: -0.315 local terms energy: -64.591015 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: 0.434 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: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -132.583390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.583390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.583390 (E_RNA) where: Base-Base interactions energy: -69.002 where: short stacking energy: -37.104 Base-Backbone interact. energy: -0.112 local terms energy: -63.468827 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -3.059 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: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -72.908532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.908532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.908532 (E_RNA) where: Base-Base interactions energy: -22.368 where: short stacking energy: -21.931 Base-Backbone interact. energy: 0.314 local terms energy: -50.854308 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: 4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -312.888089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.888089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.888089 (E_RNA) where: Base-Base interactions energy: -204.840 where: short stacking energy: -88.019 Base-Backbone interact. energy: -0.154 local terms energy: -107.894437 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -19.090 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: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -274.198731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.198731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.198731 (E_RNA) where: Base-Base interactions energy: -178.490 where: short stacking energy: -79.378 Base-Backbone interact. energy: -2.007 local terms energy: -93.701154 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -285.126646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.126646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.126646 (E_RNA) where: Base-Base interactions energy: -189.495 where: short stacking energy: -84.186 Base-Backbone interact. energy: -0.201 local terms energy: -95.430784 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -25.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -186.657167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.657167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.657167 (E_RNA) where: Base-Base interactions energy: -105.656 where: short stacking energy: -50.939 Base-Backbone interact. energy: -0.564 local terms energy: -80.436906 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -8.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -157.826901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.826901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.826901 (E_RNA) where: Base-Base interactions energy: -82.202 where: short stacking energy: -51.944 Base-Backbone interact. energy: -0.287 local terms energy: -75.338462 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -113.807256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.807256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.807256 (E_RNA) where: Base-Base interactions energy: -50.752 where: short stacking energy: -47.233 Base-Backbone interact. energy: -0.230 local terms energy: -62.825280 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -8.807 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: 7 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -121.769852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.769852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.769852 (E_RNA) where: Base-Base interactions energy: -73.153 where: short stacking energy: -38.957 Base-Backbone interact. energy: -0.297 local terms energy: -48.319418 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -10.626 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -86.683399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.683399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.683399 (E_RNA) where: Base-Base interactions energy: -33.270 where: short stacking energy: -31.695 Base-Backbone interact. energy: -0.334 local terms energy: -53.080223 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: 3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -318.396028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.396028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.396028 (E_RNA) where: Base-Base interactions energy: -214.023 where: short stacking energy: -90.180 Base-Backbone interact. energy: -0.630 local terms energy: -103.742721 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -26.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -273.638148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.638148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.638148 (E_RNA) where: Base-Base interactions energy: -188.340 where: short stacking energy: -75.304 Base-Backbone interact. energy: -0.219 local terms energy: -85.078831 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -19.564 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: 2 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -269.789983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.789983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.789983 (E_RNA) where: Base-Base interactions energy: -180.607 where: short stacking energy: -75.731 Base-Backbone interact. energy: -0.921 local terms energy: -88.262356 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -20.400 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: 3 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -193.695137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.695137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.695137 (E_RNA) where: Base-Base interactions energy: -116.053 where: short stacking energy: -57.394 Base-Backbone interact. energy: -0.662 local terms energy: -76.980107 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -162.389789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.389789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.389789 (E_RNA) where: Base-Base interactions energy: -100.827 where: short stacking energy: -55.839 Base-Backbone interact. energy: -0.410 local terms energy: -61.152926 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -106.975571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.975571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.975571 (E_RNA) where: Base-Base interactions energy: -30.449 where: short stacking energy: -30.449 Base-Backbone interact. energy: -0.298 local terms energy: -76.228273 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -2.916 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: 7 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -125.480935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.480935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.480935 (E_RNA) where: Base-Base interactions energy: -61.465 where: short stacking energy: -30.970 Base-Backbone interact. energy: -0.466 local terms energy: -63.549695 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -4.429 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: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -78.414999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.414999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.414999 (E_RNA) where: Base-Base interactions energy: -20.162 where: short stacking energy: -20.162 Base-Backbone interact. energy: -0.253 local terms energy: -58.000333 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -10.626 flat angles P-C4'-P energy: -10.614 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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -311.315431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.315431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.315431 (E_RNA) where: Base-Base interactions energy: -202.797 where: short stacking energy: -92.090 Base-Backbone interact. energy: -0.073 local terms energy: -108.445477 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -295.700117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.700117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.700117 (E_RNA) where: Base-Base interactions energy: -204.626 where: short stacking energy: -92.363 Base-Backbone interact. energy: 0.620 local terms energy: -91.694641 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -258.212839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.212839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.212839 (E_RNA) where: Base-Base interactions energy: -166.336 where: short stacking energy: -71.103 Base-Backbone interact. energy: -0.772 local terms energy: -91.105221 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -186.091861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.091861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.091861 (E_RNA) where: Base-Base interactions energy: -107.670 where: short stacking energy: -47.171 Base-Backbone interact. energy: -0.150 local terms energy: -78.271720 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -6.983 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: 5 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -152.985263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.985263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.985263 (E_RNA) where: Base-Base interactions energy: -77.897 where: short stacking energy: -37.460 Base-Backbone interact. energy: -0.334 local terms energy: -74.754112 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -85.984702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.984702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.984702 (E_RNA) where: Base-Base interactions energy: -28.532 where: short stacking energy: -27.946 Base-Backbone interact. energy: -0.094 local terms energy: -57.358619 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -3.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -120.236931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.236931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.236931 (E_RNA) where: Base-Base interactions energy: -58.111 where: short stacking energy: -29.869 Base-Backbone interact. energy: 1.131 local terms energy: -63.256857 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: 0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -98.467124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.467124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.467124 (E_RNA) where: Base-Base interactions energy: -36.733 where: short stacking energy: -14.930 Base-Backbone interact. energy: 1.012 local terms energy: -62.746358 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: 8.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -318.220997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.220997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.220997 (E_RNA) where: Base-Base interactions energy: -207.635 where: short stacking energy: -92.496 Base-Backbone interact. energy: -0.223 local terms energy: -110.362817 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -24.637 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: 8 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -285.713468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.713468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.713468 (E_RNA) where: Base-Base interactions energy: -190.001 where: short stacking energy: -87.267 Base-Backbone interact. energy: -0.056 local terms energy: -95.655739 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -10.626 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: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -254.815854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.815854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.815854 (E_RNA) where: Base-Base interactions energy: -174.767 where: short stacking energy: -75.837 Base-Backbone interact. energy: -1.732 local terms energy: -78.317169 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -216.128321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.128321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.128321 (E_RNA) where: Base-Base interactions energy: -130.650 where: short stacking energy: -74.153 Base-Backbone interact. energy: -0.769 local terms energy: -84.708730 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -167.328555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.328555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.328555 (E_RNA) where: Base-Base interactions energy: -96.545 where: short stacking energy: -48.617 Base-Backbone interact. energy: -0.141 local terms energy: -70.642920 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -140.506520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.506520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.506520 (E_RNA) where: Base-Base interactions energy: -77.243 where: short stacking energy: -41.948 Base-Backbone interact. energy: -0.370 local terms energy: -62.893662 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -3.723 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: 1 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -93.995680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.995680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.995680 (E_RNA) where: Base-Base interactions energy: -17.158 where: short stacking energy: -17.358 Base-Backbone interact. energy: -0.314 local terms energy: -76.523746 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -13.291 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: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -93.177425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.177425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.177425 (E_RNA) where: Base-Base interactions energy: -38.151 where: short stacking energy: -21.226 Base-Backbone interact. energy: -0.599 local terms energy: -54.427181 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -14.512 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -314.058518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.058518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.058518 (E_RNA) where: Base-Base interactions energy: -205.309 where: short stacking energy: -84.606 Base-Backbone interact. energy: -0.300 local terms energy: -108.449455 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -293.399906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.399906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.399906 (E_RNA) where: Base-Base interactions energy: -193.615 where: short stacking energy: -81.269 Base-Backbone interact. energy: 0.628 local terms energy: -100.413241 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -259.363312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.363312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.363312 (E_RNA) where: Base-Base interactions energy: -162.896 where: short stacking energy: -71.003 Base-Backbone interact. energy: -1.679 local terms energy: -94.788045 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -18.124 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: 3 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -210.205933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.205933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.205933 (E_RNA) where: Base-Base interactions energy: -123.202 where: short stacking energy: -63.564 Base-Backbone interact. energy: -0.305 local terms energy: -86.699492 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -178.854879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.854879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.854879 (E_RNA) where: Base-Base interactions energy: -111.499 where: short stacking energy: -63.572 Base-Backbone interact. energy: -0.700 local terms energy: -66.656072 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -12.704 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: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -135.041093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.041093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.041093 (E_RNA) where: Base-Base interactions energy: -84.965 where: short stacking energy: -48.811 Base-Backbone interact. energy: 3.463 local terms energy: -53.538925 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -101.684019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.684019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.684019 (E_RNA) where: Base-Base interactions energy: -33.411 where: short stacking energy: -33.411 Base-Backbone interact. energy: -0.071 local terms energy: -68.201698 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -11.714 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: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -86.831967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.831967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.831967 (E_RNA) where: Base-Base interactions energy: -27.917 where: short stacking energy: -25.411 Base-Backbone interact. energy: -1.047 local terms energy: -57.867894 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -12.360 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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -297.092894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.092894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.092894 (E_RNA) where: Base-Base interactions energy: -195.265 where: short stacking energy: -81.379 Base-Backbone interact. energy: -0.240 local terms energy: -101.588159 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -24.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -279.703480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.703480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.703480 (E_RNA) where: Base-Base interactions energy: -189.373 where: short stacking energy: -80.675 Base-Backbone interact. energy: -1.070 local terms energy: -89.259634 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -22.737 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: 2 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -236.446887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.446887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.446887 (E_RNA) where: Base-Base interactions energy: -162.600 where: short stacking energy: -64.265 Base-Backbone interact. energy: 0.776 local terms energy: -74.622909 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -184.236697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.236697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.236697 (E_RNA) where: Base-Base interactions energy: -109.458 where: short stacking energy: -59.960 Base-Backbone interact. energy: -1.179 local terms energy: -73.600106 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -15.202 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: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -212.297606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.297606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.297606 (E_RNA) where: Base-Base interactions energy: -130.617 where: short stacking energy: -68.828 Base-Backbone interact. energy: -0.052 local terms energy: -81.627660 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -147.884586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.884586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.884586 (E_RNA) where: Base-Base interactions energy: -82.778 where: short stacking energy: -43.599 Base-Backbone interact. energy: -0.071 local terms energy: -65.035552 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -10.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -92.297322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.297322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.297322 (E_RNA) where: Base-Base interactions energy: -24.697 where: short stacking energy: -24.697 Base-Backbone interact. energy: -0.654 local terms energy: -66.946631 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: 3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -103.416828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.416828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.416828 (E_RNA) where: Base-Base interactions energy: -43.483 where: short stacking energy: -41.932 Base-Backbone interact. energy: -0.230 local terms energy: -59.704108 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -2.759 tors. eta vs tors. theta energy: -5.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -295.424914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.424914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.424914 (E_RNA) where: Base-Base interactions energy: -189.786 where: short stacking energy: -81.819 Base-Backbone interact. energy: -0.060 local terms energy: -105.578181 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -15.810 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: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -277.671247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.671247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.671247 (E_RNA) where: Base-Base interactions energy: -191.754 where: short stacking energy: -81.828 Base-Backbone interact. energy: 0.220 local terms energy: -86.137438 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -240.345105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.345105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.345105 (E_RNA) where: Base-Base interactions energy: -154.376 where: short stacking energy: -54.563 Base-Backbone interact. energy: 0.154 local terms energy: -86.123781 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -15.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -175.923043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.923043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.923043 (E_RNA) where: Base-Base interactions energy: -98.200 where: short stacking energy: -49.526 Base-Backbone interact. energy: -0.021 local terms energy: -77.702339 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -9.528 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: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -218.927919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.927919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.927919 (E_RNA) where: Base-Base interactions energy: -134.352 where: short stacking energy: -72.389 Base-Backbone interact. energy: -0.013 local terms energy: -84.562381 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -156.581743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.581743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.581743 (E_RNA) where: Base-Base interactions energy: -79.774 where: short stacking energy: -46.297 Base-Backbone interact. energy: -0.373 local terms energy: -76.435141 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -106.926666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.926666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.926666 (E_RNA) where: Base-Base interactions energy: -37.605 where: short stacking energy: -37.559 Base-Backbone interact. energy: -0.187 local terms energy: -69.134432 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -90.211928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.211928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.211928 (E_RNA) where: Base-Base interactions energy: -33.032 where: short stacking energy: -31.021 Base-Backbone interact. energy: -0.119 local terms energy: -57.060970 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -307.140889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.140889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.140889 (E_RNA) where: Base-Base interactions energy: -199.638 where: short stacking energy: -87.305 Base-Backbone interact. energy: -0.847 local terms energy: -106.656202 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -24.377 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: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -247.535863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.535863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.535863 (E_RNA) where: Base-Base interactions energy: -168.880 where: short stacking energy: -66.146 Base-Backbone interact. energy: 0.452 local terms energy: -79.107819 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -12.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -285.437946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.437946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.437946 (E_RNA) where: Base-Base interactions energy: -182.597 where: short stacking energy: -81.191 Base-Backbone interact. energy: -0.334 local terms energy: -102.506310 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -11.716 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: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -196.027728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.027728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.027728 (E_RNA) where: Base-Base interactions energy: -109.063 where: short stacking energy: -59.962 Base-Backbone interact. energy: -0.544 local terms energy: -86.420933 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -11.276 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -16.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -201.595680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.595680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.595680 (E_RNA) where: Base-Base interactions energy: -124.373 where: short stacking energy: -51.511 Base-Backbone interact. energy: 0.529 local terms energy: -77.750863 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -12.074 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: 7 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -149.689615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.689615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.689615 (E_RNA) where: Base-Base interactions energy: -69.620 where: short stacking energy: -39.422 Base-Backbone interact. energy: -0.676 local terms energy: -79.392879 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -94.687966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.687966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.687966 (E_RNA) where: Base-Base interactions energy: -39.820 where: short stacking energy: -32.098 Base-Backbone interact. energy: -0.346 local terms energy: -54.521972 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -9.510 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: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -74.543459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.543459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.543459 (E_RNA) where: Base-Base interactions energy: -19.284 where: short stacking energy: -19.284 Base-Backbone interact. energy: 0.827 local terms energy: -56.085969 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: 5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -292.145849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.145849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.145849 (E_RNA) where: Base-Base interactions energy: -188.760 where: short stacking energy: -92.229 Base-Backbone interact. energy: -0.192 local terms energy: -103.193901 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -257.388023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.388023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.388023 (E_RNA) where: Base-Base interactions energy: -162.053 where: short stacking energy: -72.678 Base-Backbone interact. energy: -0.110 local terms energy: -95.225054 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -13.831 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: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -285.814657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.814657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.814657 (E_RNA) where: Base-Base interactions energy: -199.986 where: short stacking energy: -85.547 Base-Backbone interact. energy: -0.637 local terms energy: -85.191579 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -190.375526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.375526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.375526 (E_RNA) where: Base-Base interactions energy: -110.117 where: short stacking energy: -50.783 Base-Backbone interact. energy: -0.153 local terms energy: -80.105141 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -202.090189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.090189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.090189 (E_RNA) where: Base-Base interactions energy: -115.876 where: short stacking energy: -52.737 Base-Backbone interact. energy: 0.613 local terms energy: -86.828073 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -149.977470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.977470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.977470 (E_RNA) where: Base-Base interactions energy: -81.987 where: short stacking energy: -33.669 Base-Backbone interact. energy: -0.306 local terms energy: -67.684938 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -93.479278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.479278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.479278 (E_RNA) where: Base-Base interactions energy: -40.656 where: short stacking energy: -29.557 Base-Backbone interact. energy: -0.430 local terms energy: -52.393045 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: 4.566 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: 350 Temperature: 1.350000 Total energy: -92.722139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.722139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.722139 (E_RNA) where: Base-Base interactions energy: -27.882 where: short stacking energy: -27.882 Base-Backbone interact. energy: -0.275 local terms energy: -64.565183 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -9.116 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -1.928 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -286.625216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.625216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.625216 (E_RNA) where: Base-Base interactions energy: -189.314 where: short stacking energy: -87.193 Base-Backbone interact. energy: -0.345 local terms energy: -96.965919 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -20.463 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: 351 Temperature: 0.964286 Total energy: -272.742642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.742642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.742642 (E_RNA) where: Base-Base interactions energy: -175.336 where: short stacking energy: -77.311 Base-Backbone interact. energy: -0.190 local terms energy: -97.216805 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -10.054 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: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -260.553289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.553289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.553289 (E_RNA) where: Base-Base interactions energy: -164.212 where: short stacking energy: -73.433 Base-Backbone interact. energy: -0.109 local terms energy: -96.231605 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -202.623339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.623339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.623339 (E_RNA) where: Base-Base interactions energy: -113.216 where: short stacking energy: -54.663 Base-Backbone interact. energy: -0.713 local terms energy: -88.694417 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -191.755161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.755161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.755161 (E_RNA) where: Base-Base interactions energy: -107.944 where: short stacking energy: -55.788 Base-Backbone interact. energy: -0.472 local terms energy: -83.339384 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -15.367 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: 4 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -109.230743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.230743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.230743 (E_RNA) where: Base-Base interactions energy: -37.101 where: short stacking energy: -29.717 Base-Backbone interact. energy: -0.164 local terms energy: -71.965350 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -12.415 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: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -152.637568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.637568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.637568 (E_RNA) where: Base-Base interactions energy: -91.415 where: short stacking energy: -53.559 Base-Backbone interact. energy: -0.334 local terms energy: -60.887932 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -88.203671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.203671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.203671 (E_RNA) where: Base-Base interactions energy: -27.008 where: short stacking energy: -22.734 Base-Backbone interact. energy: -0.189 local terms energy: -61.007411 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -10.779 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: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -289.806504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.806504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.806504 (E_RNA) where: Base-Base interactions energy: -185.164 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.926 local terms energy: -103.717234 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -302.299502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.299502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.299502 (E_RNA) where: Base-Base interactions energy: -197.588 where: short stacking energy: -86.952 Base-Backbone interact. energy: -0.339 local terms energy: -104.372824 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -15.544 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: 2 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -258.261462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.261462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.261462 (E_RNA) where: Base-Base interactions energy: -163.229 where: short stacking energy: -69.218 Base-Backbone interact. energy: -0.199 local terms energy: -94.833670 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -13.860 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: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -216.333220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.333220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.333220 (E_RNA) where: Base-Base interactions energy: -122.723 where: short stacking energy: -65.507 Base-Backbone interact. energy: -0.284 local terms energy: -93.326429 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -16.903 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: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -190.795947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.795947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.795947 (E_RNA) where: Base-Base interactions energy: -121.723 where: short stacking energy: -57.598 Base-Backbone interact. energy: 0.136 local terms energy: -69.208801 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -11.335 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -10.735 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: 4 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -106.934293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.934293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.934293 (E_RNA) where: Base-Base interactions energy: -38.018 where: short stacking energy: -39.518 Base-Backbone interact. energy: -0.171 local terms energy: -68.745579 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -161.997139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.997139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.997139 (E_RNA) where: Base-Base interactions energy: -86.095 where: short stacking energy: -45.545 Base-Backbone interact. energy: -0.398 local terms energy: -75.504461 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -9.895 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: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -84.125222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.125222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.125222 (E_RNA) where: Base-Base interactions energy: -22.598 where: short stacking energy: -17.720 Base-Backbone interact. energy: -0.577 local terms energy: -60.950275 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: 0.016 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: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -301.876038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.876038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.876038 (E_RNA) where: Base-Base interactions energy: -200.344 where: short stacking energy: -86.882 Base-Backbone interact. energy: -0.279 local terms energy: -101.253765 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -259.946040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.946040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.946040 (E_RNA) where: Base-Base interactions energy: -171.494 where: short stacking energy: -79.938 Base-Backbone interact. energy: -0.056 local terms energy: -88.396102 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -281.962588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.962588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.962588 (E_RNA) where: Base-Base interactions energy: -187.931 where: short stacking energy: -74.020 Base-Backbone interact. energy: -0.601 local terms energy: -93.429826 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -15.872 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: 3 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -213.024795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.024795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.024795 (E_RNA) where: Base-Base interactions energy: -124.296 where: short stacking energy: -63.209 Base-Backbone interact. energy: -0.182 local terms energy: -88.546169 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -197.033340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.033340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.033340 (E_RNA) where: Base-Base interactions energy: -116.464 where: short stacking energy: -62.512 Base-Backbone interact. energy: -0.202 local terms energy: -80.368061 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -10.493 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -178.771530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.771530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.771530 (E_RNA) where: Base-Base interactions energy: -97.077 where: short stacking energy: -54.473 Base-Backbone interact. energy: -0.858 local terms energy: -80.836673 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -9.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -105.777098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.777098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.777098 (E_RNA) where: Base-Base interactions energy: -41.588 where: short stacking energy: -35.537 Base-Backbone interact. energy: 1.357 local terms energy: -65.545578 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -86.450962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.450962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.450962 (E_RNA) where: Base-Base interactions energy: -28.945 where: short stacking energy: -24.340 Base-Backbone interact. energy: -0.945 local terms energy: -56.561436 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -7.769 flat angles P-C4'-P energy: -10.195 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: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -286.982690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.982690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.982690 (E_RNA) where: Base-Base interactions energy: -183.022 where: short stacking energy: -85.868 Base-Backbone interact. energy: -0.647 local terms energy: -103.313370 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -254.221812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.221812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.221812 (E_RNA) where: Base-Base interactions energy: -166.572 where: short stacking energy: -63.724 Base-Backbone interact. energy: -0.241 local terms energy: -87.409165 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -287.124460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.124460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.124460 (E_RNA) where: Base-Base interactions energy: -188.263 where: short stacking energy: -93.204 Base-Backbone interact. energy: -0.311 local terms energy: -98.550440 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -12.093 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: 3 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -195.644038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.644038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.644038 (E_RNA) where: Base-Base interactions energy: -106.062 where: short stacking energy: -53.619 Base-Backbone interact. energy: -0.486 local terms energy: -89.095556 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -196.378971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.378971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.378971 (E_RNA) where: Base-Base interactions energy: -114.773 where: short stacking energy: -57.800 Base-Backbone interact. energy: -0.451 local terms energy: -81.155430 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -14.239 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: 7 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -177.315402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.315402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.315402 (E_RNA) where: Base-Base interactions energy: -100.164 where: short stacking energy: -53.942 Base-Backbone interact. energy: 0.146 local terms energy: -77.297095 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -8.666 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: 1 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -77.709179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.709179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.709179 (E_RNA) where: Base-Base interactions energy: -34.843 where: short stacking energy: -34.105 Base-Backbone interact. energy: -0.557 local terms energy: -42.309528 where: bonds (distance) C4'-P energy: -6.924 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: 7.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -76.651376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.651376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.651376 (E_RNA) where: Base-Base interactions energy: -24.089 where: short stacking energy: -15.439 Base-Backbone interact. energy: 0.136 local terms energy: -52.698616 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: 10.905 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: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -307.368212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.368212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.368212 (E_RNA) where: Base-Base interactions energy: -196.108 where: short stacking energy: -97.585 Base-Backbone interact. energy: -0.055 local terms energy: -111.205393 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -17.067 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: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -289.104740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.104740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.104740 (E_RNA) where: Base-Base interactions energy: -196.189 where: short stacking energy: -89.452 Base-Backbone interact. energy: -0.193 local terms energy: -92.723194 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -241.513920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.513920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.513920 (E_RNA) where: Base-Base interactions energy: -166.228 where: short stacking energy: -68.783 Base-Backbone interact. energy: -0.122 local terms energy: -75.164706 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -184.758019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.758019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.758019 (E_RNA) where: Base-Base interactions energy: -103.359 where: short stacking energy: -54.715 Base-Backbone interact. energy: -0.567 local terms energy: -80.831908 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -13.094 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: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -211.574097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.574097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.574097 (E_RNA) where: Base-Base interactions energy: -133.586 where: short stacking energy: -70.427 Base-Backbone interact. energy: -0.023 local terms energy: -77.965454 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -13.860 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: 7 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -156.662057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.662057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.662057 (E_RNA) where: Base-Base interactions energy: -89.426 where: short stacking energy: -59.287 Base-Backbone interact. energy: -0.608 local terms energy: -66.628740 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -5.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -85.205426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.205426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.205426 (E_RNA) where: Base-Base interactions energy: -26.296 where: short stacking energy: -21.613 Base-Backbone interact. energy: 4.888 local terms energy: -63.797339 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: 2.862 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: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -80.900655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.900655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.900655 (E_RNA) where: Base-Base interactions energy: -23.512 where: short stacking energy: -23.437 Base-Backbone interact. energy: -0.138 local terms energy: -57.250236 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -10.279 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -301.894957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.894957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.894957 (E_RNA) where: Base-Base interactions energy: -200.512 where: short stacking energy: -97.935 Base-Backbone interact. energy: -0.394 local terms energy: -100.988653 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -293.850453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.850453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.850453 (E_RNA) where: Base-Base interactions energy: -191.441 where: short stacking energy: -86.282 Base-Backbone interact. energy: -0.299 local terms energy: -102.110028 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -13.486 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: 356 Temperature: 1.028571 Total energy: -256.128851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.128851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.128851 (E_RNA) where: Base-Base interactions energy: -159.165 where: short stacking energy: -73.011 Base-Backbone interact. energy: -0.060 local terms energy: -96.903296 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -184.389158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.389158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.389158 (E_RNA) where: Base-Base interactions energy: -106.712 where: short stacking energy: -49.326 Base-Backbone interact. energy: -0.334 local terms energy: -77.343466 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -217.107827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.107827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.107827 (E_RNA) where: Base-Base interactions energy: -134.431 where: short stacking energy: -74.266 Base-Backbone interact. energy: 0.277 local terms energy: -82.953595 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -18.141 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: 356 Temperature: 1.221429 Total energy: -136.286526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.286526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.286526 (E_RNA) where: Base-Base interactions energy: -72.172 where: short stacking energy: -40.978 Base-Backbone interact. energy: -0.133 local terms energy: -63.981481 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: 1.982 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: 4 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -82.883786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.883786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.883786 (E_RNA) where: Base-Base interactions energy: -29.966 where: short stacking energy: -29.966 Base-Backbone interact. energy: -0.108 local terms energy: -52.810162 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: 3.062 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: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -85.113371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.113371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.113371 (E_RNA) where: Base-Base interactions energy: -20.727 where: short stacking energy: -20.727 Base-Backbone interact. energy: -0.211 local terms energy: -64.175752 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: 0.984 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: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -308.914835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.914835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.914835 (E_RNA) where: Base-Base interactions energy: -204.120 where: short stacking energy: -87.926 Base-Backbone interact. energy: 1.470 local terms energy: -106.264805 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -288.724177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.724177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.724177 (E_RNA) where: Base-Base interactions energy: -191.946 where: short stacking energy: -81.671 Base-Backbone interact. energy: -0.470 local terms energy: -96.308271 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -9.300 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: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -244.505651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.505651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.505651 (E_RNA) where: Base-Base interactions energy: -161.652 where: short stacking energy: -75.717 Base-Backbone interact. energy: -0.682 local terms energy: -82.171783 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -200.672202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.672202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.672202 (E_RNA) where: Base-Base interactions energy: -123.545 where: short stacking energy: -67.418 Base-Backbone interact. energy: -0.276 local terms energy: -76.851011 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -14.530 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: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -189.195390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.195390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.195390 (E_RNA) where: Base-Base interactions energy: -113.271 where: short stacking energy: -58.999 Base-Backbone interact. energy: -0.517 local terms energy: -75.407868 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -11.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -133.297546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.297546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.297546 (E_RNA) where: Base-Base interactions energy: -72.590 where: short stacking energy: -31.473 Base-Backbone interact. energy: -0.191 local terms energy: -60.516337 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -11.190 flat angles P-C4'-P energy: -10.814 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: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -118.769944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.769944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.769944 (E_RNA) where: Base-Base interactions energy: -51.273 where: short stacking energy: -50.996 Base-Backbone interact. energy: 0.096 local terms energy: -67.592440 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -10.202 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: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -86.223883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.223883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.223883 (E_RNA) where: Base-Base interactions energy: -21.000 where: short stacking energy: -7.161 Base-Backbone interact. energy: -0.511 local terms energy: -64.712177 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -1.095 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: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -304.551309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.551309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.551309 (E_RNA) where: Base-Base interactions energy: -201.112 where: short stacking energy: -91.064 Base-Backbone interact. energy: -0.742 local terms energy: -102.698143 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -293.260500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.260500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.260500 (E_RNA) where: Base-Base interactions energy: -200.334 where: short stacking energy: -90.641 Base-Backbone interact. energy: -0.275 local terms energy: -92.651787 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -242.329995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.329995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.329995 (E_RNA) where: Base-Base interactions energy: -167.598 where: short stacking energy: -73.088 Base-Backbone interact. energy: -0.264 local terms energy: -74.467563 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -217.054862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.054862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.054862 (E_RNA) where: Base-Base interactions energy: -127.068 where: short stacking energy: -71.695 Base-Backbone interact. energy: -0.069 local terms energy: -89.917964 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -19.433 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: 358 Temperature: 1.157143 Total energy: -140.952740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.952740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.952740 (E_RNA) where: Base-Base interactions energy: -67.523 where: short stacking energy: -32.947 Base-Backbone interact. energy: -0.138 local terms energy: -73.292051 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -170.737799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.737799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.737799 (E_RNA) where: Base-Base interactions energy: -104.478 where: short stacking energy: -44.222 Base-Backbone interact. energy: -0.497 local terms energy: -65.762732 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -77.297731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.297731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.297731 (E_RNA) where: Base-Base interactions energy: -18.235 where: short stacking energy: -18.235 Base-Backbone interact. energy: -0.208 local terms energy: -58.855506 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: 0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -82.206637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.206637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.206637 (E_RNA) where: Base-Base interactions energy: -32.676 where: short stacking energy: -22.994 Base-Backbone interact. energy: -0.163 local terms energy: -49.367659 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: 3.546 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: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -312.175223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.175223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.175223 (E_RNA) where: Base-Base interactions energy: -206.552 where: short stacking energy: -100.914 Base-Backbone interact. energy: -1.057 local terms energy: -104.566638 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -297.095175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.095175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.095175 (E_RNA) where: Base-Base interactions energy: -201.879 where: short stacking energy: -88.615 Base-Backbone interact. energy: -0.053 local terms energy: -95.163395 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -11.128 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: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -254.476857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.476857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.476857 (E_RNA) where: Base-Base interactions energy: -162.639 where: short stacking energy: -69.541 Base-Backbone interact. energy: 1.866 local terms energy: -93.704070 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -20.352 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: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -219.947652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.947652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.947652 (E_RNA) where: Base-Base interactions energy: -136.502 where: short stacking energy: -77.294 Base-Backbone interact. energy: -0.080 local terms energy: -83.365613 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -161.996494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.996494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.996494 (E_RNA) where: Base-Base interactions energy: -87.604 where: short stacking energy: -48.544 Base-Backbone interact. energy: -0.946 local terms energy: -73.445675 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -173.196254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.196254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.196254 (E_RNA) where: Base-Base interactions energy: -106.338 where: short stacking energy: -47.728 Base-Backbone interact. energy: -0.194 local terms energy: -66.663908 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -3.143 tors. eta vs tors. theta energy: -10.743 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: 1 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -100.060682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.060682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.060682 (E_RNA) where: Base-Base interactions energy: -27.195 where: short stacking energy: -25.912 Base-Backbone interact. energy: -0.416 local terms energy: -72.449727 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -96.782826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.782826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.782826 (E_RNA) where: Base-Base interactions energy: -32.267 where: short stacking energy: -26.559 Base-Backbone interact. energy: 0.526 local terms energy: -65.042348 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: 5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -315.519238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.519238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.519238 (E_RNA) where: Base-Base interactions energy: -215.586 where: short stacking energy: -91.196 Base-Backbone interact. energy: -0.771 local terms energy: -99.162311 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -311.027682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.027682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.027682 (E_RNA) where: Base-Base interactions energy: -208.141 where: short stacking energy: -100.012 Base-Backbone interact. energy: -1.333 local terms energy: -101.553638 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -12.940 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: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -233.715013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.715013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.715013 (E_RNA) where: Base-Base interactions energy: -149.345 where: short stacking energy: -63.657 Base-Backbone interact. energy: 0.172 local terms energy: -84.542011 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -204.865417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.865417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.865417 (E_RNA) where: Base-Base interactions energy: -121.652 where: short stacking energy: -60.756 Base-Backbone interact. energy: -0.110 local terms energy: -83.103682 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -9.489 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: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -188.004659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.004659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.004659 (E_RNA) where: Base-Base interactions energy: -110.203 where: short stacking energy: -54.800 Base-Backbone interact. energy: -0.366 local terms energy: -77.436464 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -10.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -143.037702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.037702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.037702 (E_RNA) where: Base-Base interactions energy: -76.563 where: short stacking energy: -46.249 Base-Backbone interact. energy: -0.179 local terms energy: -66.295828 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -2.602 tors. eta vs tors. theta energy: -5.933 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -92.300772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.300772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.300772 (E_RNA) where: Base-Base interactions energy: -32.934 where: short stacking energy: -32.792 Base-Backbone interact. energy: 0.658 local terms energy: -60.025127 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -3.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -77.233236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.233236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.233236 (E_RNA) where: Base-Base interactions energy: -19.801 where: short stacking energy: -19.801 Base-Backbone interact. energy: -0.160 local terms energy: -57.272916 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: 4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -313.820086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.820086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.820086 (E_RNA) where: Base-Base interactions energy: -210.927 where: short stacking energy: -101.158 Base-Backbone interact. energy: -0.320 local terms energy: -102.573698 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -304.064079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.064079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.064079 (E_RNA) where: Base-Base interactions energy: -205.250 where: short stacking energy: -96.290 Base-Backbone interact. energy: 0.497 local terms energy: -99.311686 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -221.744873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.744873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.744873 (E_RNA) where: Base-Base interactions energy: -135.733 where: short stacking energy: -53.923 Base-Backbone interact. energy: -0.376 local terms energy: -85.636112 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -17.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -216.763645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.763645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.763645 (E_RNA) where: Base-Base interactions energy: -128.631 where: short stacking energy: -61.897 Base-Backbone interact. energy: -0.183 local terms energy: -87.950151 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -192.286561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.286561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.286561 (E_RNA) where: Base-Base interactions energy: -112.818 where: short stacking energy: -54.255 Base-Backbone interact. energy: -0.115 local terms energy: -79.353305 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -11.712 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: 7 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -153.783512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.783512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.783512 (E_RNA) where: Base-Base interactions energy: -85.091 where: short stacking energy: -42.602 Base-Backbone interact. energy: 1.340 local terms energy: -70.033082 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: 0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -85.170096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.170096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.170096 (E_RNA) where: Base-Base interactions energy: -25.514 where: short stacking energy: -19.656 Base-Backbone interact. energy: -0.228 local terms energy: -59.428618 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -6.408 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: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -86.710293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.710293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.710293 (E_RNA) where: Base-Base interactions energy: -30.619 where: short stacking energy: -18.922 Base-Backbone interact. energy: 2.559 local terms energy: -58.650475 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -3.767 tors. eta vs tors. theta energy: 6.631 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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -310.053410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.053410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.053410 (E_RNA) where: Base-Base interactions energy: -211.388 where: short stacking energy: -101.160 Base-Backbone interact. energy: -0.112 local terms energy: -98.552911 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -300.169045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.169045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.169045 (E_RNA) where: Base-Base interactions energy: -197.574 where: short stacking energy: -90.958 Base-Backbone interact. energy: -0.741 local terms energy: -101.854103 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -235.325013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.325013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.325013 (E_RNA) where: Base-Base interactions energy: -146.729 where: short stacking energy: -71.157 Base-Backbone interact. energy: -0.978 local terms energy: -87.618412 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -213.755097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.755097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.755097 (E_RNA) where: Base-Base interactions energy: -124.867 where: short stacking energy: -60.637 Base-Backbone interact. energy: -1.904 local terms energy: -86.983905 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -15.136 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: 5 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -203.048858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.048858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.048858 (E_RNA) where: Base-Base interactions energy: -111.115 where: short stacking energy: -57.104 Base-Backbone interact. energy: 0.357 local terms energy: -92.290312 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -13.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -141.038342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.038342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.038342 (E_RNA) where: Base-Base interactions energy: -79.858 where: short stacking energy: -37.118 Base-Backbone interact. energy: -0.486 local terms energy: -60.693839 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -1.216 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: 4 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -101.279145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.279145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.279145 (E_RNA) where: Base-Base interactions energy: -43.625 where: short stacking energy: -32.785 Base-Backbone interact. energy: -2.295 local terms energy: -55.358970 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: 4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -91.303623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.303623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.303623 (E_RNA) where: Base-Base interactions energy: -37.182 where: short stacking energy: -36.113 Base-Backbone interact. energy: -0.167 local terms energy: -53.954569 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -300.503196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.503196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.503196 (E_RNA) where: Base-Base interactions energy: -199.087 where: short stacking energy: -83.176 Base-Backbone interact. energy: -0.523 local terms energy: -100.894111 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -16.292 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: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -295.531748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.531748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.531748 (E_RNA) where: Base-Base interactions energy: -188.587 where: short stacking energy: -83.190 Base-Backbone interact. energy: 0.342 local terms energy: -107.287672 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -256.324736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.324736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.324736 (E_RNA) where: Base-Base interactions energy: -162.107 where: short stacking energy: -77.920 Base-Backbone interact. energy: -0.424 local terms energy: -93.794459 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -21.301 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: 3 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -206.587852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.587852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.587852 (E_RNA) where: Base-Base interactions energy: -129.228 where: short stacking energy: -65.356 Base-Backbone interact. energy: -0.125 local terms energy: -77.234385 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -16.816 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: 5 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -191.842945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.842945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.842945 (E_RNA) where: Base-Base interactions energy: -107.132 where: short stacking energy: -51.183 Base-Backbone interact. energy: -0.600 local terms energy: -84.110538 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -147.262524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.262524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.262524 (E_RNA) where: Base-Base interactions energy: -73.188 where: short stacking energy: -39.611 Base-Backbone interact. energy: -0.609 local terms energy: -73.465194 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -5.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -109.344839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.344839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.344839 (E_RNA) where: Base-Base interactions energy: -44.470 where: short stacking energy: -30.749 Base-Backbone interact. energy: -0.112 local terms energy: -64.763553 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -85.861346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.861346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.861346 (E_RNA) where: Base-Base interactions energy: -29.030 where: short stacking energy: -28.198 Base-Backbone interact. energy: 0.209 local terms energy: -57.040631 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -2.990 tors. eta vs tors. theta energy: 1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -302.912378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.912378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.912378 (E_RNA) where: Base-Base interactions energy: -200.396 where: short stacking energy: -83.646 Base-Backbone interact. energy: 0.544 local terms energy: -103.060342 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -15.930 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: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -289.283613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.283613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.283613 (E_RNA) where: Base-Base interactions energy: -194.437 where: short stacking energy: -71.102 Base-Backbone interact. energy: -0.142 local terms energy: -94.704988 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -246.017047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.017047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.017047 (E_RNA) where: Base-Base interactions energy: -155.092 where: short stacking energy: -66.619 Base-Backbone interact. energy: -0.268 local terms energy: -90.656671 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -198.967088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.967088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.967088 (E_RNA) where: Base-Base interactions energy: -114.343 where: short stacking energy: -56.677 Base-Backbone interact. energy: -0.106 local terms energy: -84.518179 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -183.547124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.547124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.547124 (E_RNA) where: Base-Base interactions energy: -105.467 where: short stacking energy: -56.047 Base-Backbone interact. energy: 0.296 local terms energy: -78.375754 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -172.694124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.694124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.694124 (E_RNA) where: Base-Base interactions energy: -95.255 where: short stacking energy: -66.306 Base-Backbone interact. energy: -0.080 local terms energy: -77.359438 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -9.503 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -110.885537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.885537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.885537 (E_RNA) where: Base-Base interactions energy: -40.789 where: short stacking energy: -24.370 Base-Backbone interact. energy: -0.003 local terms energy: -70.093101 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -87.542315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.542315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.542315 (E_RNA) where: Base-Base interactions energy: -30.251 where: short stacking energy: -31.719 Base-Backbone interact. energy: 0.049 local terms energy: -57.340734 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -299.255889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.255889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.255889 (E_RNA) where: Base-Base interactions energy: -202.142 where: short stacking energy: -93.440 Base-Backbone interact. energy: -0.119 local terms energy: -96.995517 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -293.767415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.767415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.767415 (E_RNA) where: Base-Base interactions energy: -197.083 where: short stacking energy: -75.583 Base-Backbone interact. energy: -0.196 local terms energy: -96.487777 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -20.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -249.320682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.320682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.320682 (E_RNA) where: Base-Base interactions energy: -163.650 where: short stacking energy: -70.364 Base-Backbone interact. energy: -0.031 local terms energy: -85.639829 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -189.233822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.233822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.233822 (E_RNA) where: Base-Base interactions energy: -110.350 where: short stacking energy: -60.193 Base-Backbone interact. energy: -0.025 local terms energy: -78.858823 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -10.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -194.100378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.100378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.100378 (E_RNA) where: Base-Base interactions energy: -115.834 where: short stacking energy: -52.660 Base-Backbone interact. energy: -0.443 local terms energy: -77.823595 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -11.208 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: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -160.420442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.420442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.420442 (E_RNA) where: Base-Base interactions energy: -76.765 where: short stacking energy: -49.818 Base-Backbone interact. energy: -0.190 local terms energy: -83.465873 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -13.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -112.522322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.522322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.522322 (E_RNA) where: Base-Base interactions energy: -55.866 where: short stacking energy: -37.609 Base-Backbone interact. energy: 2.831 local terms energy: -59.488258 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -88.412706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.412706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.412706 (E_RNA) where: Base-Base interactions energy: -27.847 where: short stacking energy: -27.847 Base-Backbone interact. energy: -0.158 local terms energy: -60.407021 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: 5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -296.847784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.847784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.847784 (E_RNA) where: Base-Base interactions energy: -190.504 where: short stacking energy: -87.696 Base-Backbone interact. energy: -0.846 local terms energy: -105.497818 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -14.478 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: 6 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -288.101174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.101174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.101174 (E_RNA) where: Base-Base interactions energy: -191.762 where: short stacking energy: -87.547 Base-Backbone interact. energy: -0.187 local terms energy: -96.151590 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -13.062 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: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -258.568935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.568935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.568935 (E_RNA) where: Base-Base interactions energy: -166.328 where: short stacking energy: -70.918 Base-Backbone interact. energy: -1.465 local terms energy: -90.776589 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -203.727540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.727540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.727540 (E_RNA) where: Base-Base interactions energy: -113.203 where: short stacking energy: -55.954 Base-Backbone interact. energy: -0.151 local terms energy: -90.373463 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -192.334116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.334116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.334116 (E_RNA) where: Base-Base interactions energy: -114.382 where: short stacking energy: -52.796 Base-Backbone interact. energy: -0.325 local terms energy: -77.627505 where: bonds (distance) C4'-P energy: -9.209 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -136.510671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.510671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.510671 (E_RNA) where: Base-Base interactions energy: -79.377 where: short stacking energy: -35.916 Base-Backbone interact. energy: 0.318 local terms energy: -57.451648 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -8.916 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -7.189 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: 4 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -110.729379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.729379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.729379 (E_RNA) where: Base-Base interactions energy: -44.494 where: short stacking energy: -41.495 Base-Backbone interact. energy: -0.132 local terms energy: -66.103009 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -91.515051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.515051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.515051 (E_RNA) where: Base-Base interactions energy: -28.605 where: short stacking energy: -26.536 Base-Backbone interact. energy: -0.363 local terms energy: -62.547060 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: 2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -309.061066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.061066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.061066 (E_RNA) where: Base-Base interactions energy: -199.560 where: short stacking energy: -93.878 Base-Backbone interact. energy: -0.405 local terms energy: -109.096070 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -289.840316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.840316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.840316 (E_RNA) where: Base-Base interactions energy: -196.754 where: short stacking energy: -71.954 Base-Backbone interact. energy: -0.248 local terms energy: -92.838742 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -17.877 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: 2 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -242.787162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.787162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.787162 (E_RNA) where: Base-Base interactions energy: -152.699 where: short stacking energy: -70.180 Base-Backbone interact. energy: -0.250 local terms energy: -89.837845 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -192.055278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.055278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.055278 (E_RNA) where: Base-Base interactions energy: -107.445 where: short stacking energy: -58.468 Base-Backbone interact. energy: 0.763 local terms energy: -85.372933 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -190.979285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.979285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.979285 (E_RNA) where: Base-Base interactions energy: -106.758 where: short stacking energy: -51.225 Base-Backbone interact. energy: -0.012 local terms energy: -84.209521 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -141.708755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.708755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.708755 (E_RNA) where: Base-Base interactions energy: -76.351 where: short stacking energy: -38.684 Base-Backbone interact. energy: -2.063 local terms energy: -63.295181 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -10.972 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -96.652902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.652902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.652902 (E_RNA) where: Base-Base interactions energy: -31.280 where: short stacking energy: -31.280 Base-Backbone interact. energy: -1.248 local terms energy: -64.124763 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -1.589 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: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -82.579412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.579412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.579412 (E_RNA) where: Base-Base interactions energy: -20.650 where: short stacking energy: -17.220 Base-Backbone interact. energy: -0.436 local terms energy: -61.493846 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -13.552 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -299.786995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.786995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.786995 (E_RNA) where: Base-Base interactions energy: -194.522 where: short stacking energy: -69.263 Base-Backbone interact. energy: -0.623 local terms energy: -104.642458 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -19.118 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: 368 Temperature: 0.964286 Total energy: -302.832245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.832245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.832245 (E_RNA) where: Base-Base interactions energy: -200.402 where: short stacking energy: -91.467 Base-Backbone interact. energy: -0.125 local terms energy: -102.304877 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -22.913 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: 2 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -254.676359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.676359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.676359 (E_RNA) where: Base-Base interactions energy: -167.482 where: short stacking energy: -73.146 Base-Backbone interact. energy: -1.303 local terms energy: -85.891309 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -179.749967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.749967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.749967 (E_RNA) where: Base-Base interactions energy: -99.551 where: short stacking energy: -49.819 Base-Backbone interact. energy: -1.322 local terms energy: -78.877154 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -8.503 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: 3 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -193.125269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.125269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.125269 (E_RNA) where: Base-Base interactions energy: -123.960 where: short stacking energy: -74.256 Base-Backbone interact. energy: 1.576 local terms energy: -70.740968 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -121.812266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.812266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.812266 (E_RNA) where: Base-Base interactions energy: -55.059 where: short stacking energy: -21.441 Base-Backbone interact. energy: -0.188 local terms energy: -66.565919 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: 1.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -90.920622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.920622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.920622 (E_RNA) where: Base-Base interactions energy: -24.916 where: short stacking energy: -24.150 Base-Backbone interact. energy: -0.807 local terms energy: -65.198007 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: 0.955 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: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -93.493877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.493877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.493877 (E_RNA) where: Base-Base interactions energy: -30.755 where: short stacking energy: -27.385 Base-Backbone interact. energy: -0.257 local terms energy: -62.481943 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: 6.087 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: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -307.033892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.033892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.033892 (E_RNA) where: Base-Base interactions energy: -202.296 where: short stacking energy: -71.084 Base-Backbone interact. energy: -1.707 local terms energy: -103.030855 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -243.796738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.796738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.796738 (E_RNA) where: Base-Base interactions energy: -153.865 where: short stacking energy: -58.223 Base-Backbone interact. energy: -1.082 local terms energy: -88.849346 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -13.761 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: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -284.651915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.651915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.651915 (E_RNA) where: Base-Base interactions energy: -182.757 where: short stacking energy: -89.489 Base-Backbone interact. energy: -0.077 local terms energy: -101.817563 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -198.643050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.643050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.643050 (E_RNA) where: Base-Base interactions energy: -113.698 where: short stacking energy: -46.389 Base-Backbone interact. energy: -0.580 local terms energy: -84.364923 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -14.225 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: 369 Temperature: 1.157143 Total energy: -169.290920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.290920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.290920 (E_RNA) where: Base-Base interactions energy: -93.289 where: short stacking energy: -49.419 Base-Backbone interact. energy: -1.750 local terms energy: -74.252490 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -128.434970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.434970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.434970 (E_RNA) where: Base-Base interactions energy: -57.264 where: short stacking energy: -32.496 Base-Backbone interact. energy: -0.255 local terms energy: -70.915776 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -110.126037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.126037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.126037 (E_RNA) where: Base-Base interactions energy: -38.341 where: short stacking energy: -31.009 Base-Backbone interact. energy: 0.750 local terms energy: -72.535030 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -95.676706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.676706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.676706 (E_RNA) where: Base-Base interactions energy: -38.396 where: short stacking energy: -37.681 Base-Backbone interact. energy: -0.518 local terms energy: -56.762194 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: 4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -305.227128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.227128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.227128 (E_RNA) where: Base-Base interactions energy: -204.835 where: short stacking energy: -74.578 Base-Backbone interact. energy: -1.058 local terms energy: -99.334512 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -240.290465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.290465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.290465 (E_RNA) where: Base-Base interactions energy: -153.668 where: short stacking energy: -58.863 Base-Backbone interact. energy: -0.252 local terms energy: -86.370353 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -9.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -268.846491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.846491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.846491 (E_RNA) where: Base-Base interactions energy: -176.603 where: short stacking energy: -88.996 Base-Backbone interact. energy: -0.218 local terms energy: -92.026046 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -214.046894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.046894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.046894 (E_RNA) where: Base-Base interactions energy: -135.364 where: short stacking energy: -74.391 Base-Backbone interact. energy: -0.071 local terms energy: -78.612842 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -18.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -165.142836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.142836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.142836 (E_RNA) where: Base-Base interactions energy: -89.650 where: short stacking energy: -37.960 Base-Backbone interact. energy: -0.174 local terms energy: -75.318277 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -5.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -124.698843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.698843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.698843 (E_RNA) where: Base-Base interactions energy: -53.808 where: short stacking energy: -27.393 Base-Backbone interact. energy: -0.483 local terms energy: -70.407529 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -117.100021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.100021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.100021 (E_RNA) where: Base-Base interactions energy: -58.886 where: short stacking energy: -31.390 Base-Backbone interact. energy: -0.573 local terms energy: -57.641683 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: 0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -90.833215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.833215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.833215 (E_RNA) where: Base-Base interactions energy: -35.998 where: short stacking energy: -24.004 Base-Backbone interact. energy: 3.086 local terms energy: -57.921103 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: 5.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -290.118502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.118502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.118502 (E_RNA) where: Base-Base interactions energy: -200.205 where: short stacking energy: -73.910 Base-Backbone interact. energy: -1.407 local terms energy: -88.506174 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -5.000 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: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -287.819484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.819484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.819484 (E_RNA) where: Base-Base interactions energy: -190.061 where: short stacking energy: -95.050 Base-Backbone interact. energy: -0.778 local terms energy: -96.980871 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -23.261 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: 371 Temperature: 1.028571 Total energy: -231.810515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.810515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.810515 (E_RNA) where: Base-Base interactions energy: -151.087 where: short stacking energy: -67.797 Base-Backbone interact. energy: -0.451 local terms energy: -80.273450 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -9.867 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: 3 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -207.337261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.337261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.337261 (E_RNA) where: Base-Base interactions energy: -124.514 where: short stacking energy: -64.641 Base-Backbone interact. energy: -0.066 local terms energy: -82.757170 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -13.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -163.936435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.936435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.936435 (E_RNA) where: Base-Base interactions energy: -94.850 where: short stacking energy: -46.567 Base-Backbone interact. energy: -0.284 local terms energy: -68.802136 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -14.275 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: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -114.416741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.416741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.416741 (E_RNA) where: Base-Base interactions energy: -61.878 where: short stacking energy: -25.471 Base-Backbone interact. energy: 0.020 local terms energy: -52.559514 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -125.227911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.227911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.227911 (E_RNA) where: Base-Base interactions energy: -71.765 where: short stacking energy: -40.108 Base-Backbone interact. energy: -0.102 local terms energy: -53.360738 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -9.126 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -109.353930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.353930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.353930 (E_RNA) where: Base-Base interactions energy: -34.860 where: short stacking energy: -33.383 Base-Backbone interact. energy: -1.153 local terms energy: -73.340954 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -304.368292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.368292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.368292 (E_RNA) where: Base-Base interactions energy: -202.862 where: short stacking energy: -85.692 Base-Backbone interact. energy: -0.578 local terms energy: -100.927670 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -276.364642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.364642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.364642 (E_RNA) where: Base-Base interactions energy: -178.133 where: short stacking energy: -95.319 Base-Backbone interact. energy: -0.120 local terms energy: -98.111980 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -213.546935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.546935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.546935 (E_RNA) where: Base-Base interactions energy: -124.602 where: short stacking energy: -67.793 Base-Backbone interact. energy: -0.850 local terms energy: -88.094707 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -212.057437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.057437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.057437 (E_RNA) where: Base-Base interactions energy: -133.474 where: short stacking energy: -57.103 Base-Backbone interact. energy: -0.176 local terms energy: -78.407645 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -14.233 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: 5 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -168.583654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.583654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.583654 (E_RNA) where: Base-Base interactions energy: -107.624 where: short stacking energy: -45.058 Base-Backbone interact. energy: -0.249 local terms energy: -60.710419 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -5.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -144.224816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.224816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.224816 (E_RNA) where: Base-Base interactions energy: -73.607 where: short stacking energy: -37.806 Base-Backbone interact. energy: -0.665 local terms energy: -69.952741 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: 0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -97.405590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.405590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.405590 (E_RNA) where: Base-Base interactions energy: -46.201 where: short stacking energy: -39.786 Base-Backbone interact. energy: 0.134 local terms energy: -51.338635 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -10.483 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -103.030984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.030984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.030984 (E_RNA) where: Base-Base interactions energy: -54.209 where: short stacking energy: -28.544 Base-Backbone interact. energy: 0.311 local terms energy: -49.133166 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -10.476 flat angles P-C4'-P energy: -9.744 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: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -315.272472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.272472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.272472 (E_RNA) where: Base-Base interactions energy: -212.597 where: short stacking energy: -92.062 Base-Backbone interact. energy: -0.387 local terms energy: -102.288814 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -270.927907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.927907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.927907 (E_RNA) where: Base-Base interactions energy: -173.417 where: short stacking energy: -82.618 Base-Backbone interact. energy: 1.357 local terms energy: -98.868090 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -213.490898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.490898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.490898 (E_RNA) where: Base-Base interactions energy: -128.263 where: short stacking energy: -62.949 Base-Backbone interact. energy: 0.540 local terms energy: -85.768395 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -223.799462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.799462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.799462 (E_RNA) where: Base-Base interactions energy: -146.722 where: short stacking energy: -71.706 Base-Backbone interact. energy: -0.682 local terms energy: -76.394981 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -177.050316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.050316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.050316 (E_RNA) where: Base-Base interactions energy: -101.092 where: short stacking energy: -47.653 Base-Backbone interact. energy: -0.239 local terms energy: -75.719427 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -8.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -108.217094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.217094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.217094 (E_RNA) where: Base-Base interactions energy: -46.092 where: short stacking energy: -29.144 Base-Backbone interact. energy: 0.632 local terms energy: -62.757145 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -88.759589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.759589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.759589 (E_RNA) where: Base-Base interactions energy: -30.476 where: short stacking energy: -29.924 Base-Backbone interact. energy: 0.188 local terms energy: -58.472115 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: 2.778 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: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -98.101715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.101715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.101715 (E_RNA) where: Base-Base interactions energy: -35.815 where: short stacking energy: -22.071 Base-Backbone interact. energy: -0.328 local terms energy: -61.958361 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: 3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -314.294709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.294709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.294709 (E_RNA) where: Base-Base interactions energy: -211.114 where: short stacking energy: -87.227 Base-Backbone interact. energy: -0.657 local terms energy: -102.523462 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -23.685 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: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -272.684310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.684310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.684310 (E_RNA) where: Base-Base interactions energy: -176.616 where: short stacking energy: -80.490 Base-Backbone interact. energy: -0.200 local terms energy: -95.868295 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -20.974 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: 2 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -235.829011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.829011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.829011 (E_RNA) where: Base-Base interactions energy: -151.302 where: short stacking energy: -53.178 Base-Backbone interact. energy: -0.754 local terms energy: -83.772933 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -9.551 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: 3 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -191.954112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.954112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.954112 (E_RNA) where: Base-Base interactions energy: -113.637 where: short stacking energy: -49.059 Base-Backbone interact. energy: -0.780 local terms energy: -77.537131 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -13.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -169.836461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.836461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.836461 (E_RNA) where: Base-Base interactions energy: -101.069 where: short stacking energy: -34.794 Base-Backbone interact. energy: 0.498 local terms energy: -69.265828 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -139.961624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.961624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.961624 (E_RNA) where: Base-Base interactions energy: -74.629 where: short stacking energy: -38.861 Base-Backbone interact. energy: -0.291 local terms energy: -65.041792 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -9.976 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: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -102.002501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.002501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.002501 (E_RNA) where: Base-Base interactions energy: -29.371 where: short stacking energy: -26.593 Base-Backbone interact. energy: -0.604 local terms energy: -72.026956 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -9.982 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: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -84.219193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.219193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.219193 (E_RNA) where: Base-Base interactions energy: -25.164 where: short stacking energy: -25.164 Base-Backbone interact. energy: -0.210 local terms energy: -58.845177 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -317.643584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.643584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.643584 (E_RNA) where: Base-Base interactions energy: -214.515 where: short stacking energy: -97.714 Base-Backbone interact. energy: 0.702 local terms energy: -103.830697 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -279.607287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.607287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.607287 (E_RNA) where: Base-Base interactions energy: -178.483 where: short stacking energy: -80.575 Base-Backbone interact. energy: 1.564 local terms energy: -102.687488 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -22.679 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: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -227.739744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.739744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.739744 (E_RNA) where: Base-Base interactions energy: -153.162 where: short stacking energy: -59.254 Base-Backbone interact. energy: -0.323 local terms energy: -74.254287 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -185.970109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.970109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.970109 (E_RNA) where: Base-Base interactions energy: -110.514 where: short stacking energy: -47.107 Base-Backbone interact. energy: -0.315 local terms energy: -75.141487 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -213.123548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.123548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.123548 (E_RNA) where: Base-Base interactions energy: -137.419 where: short stacking energy: -64.508 Base-Backbone interact. energy: -0.117 local terms energy: -75.587280 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -158.686721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.686721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.686721 (E_RNA) where: Base-Base interactions energy: -78.922 where: short stacking energy: -43.064 Base-Backbone interact. energy: 0.065 local terms energy: -79.829920 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -6.917 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: 7 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -114.788533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.788533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.788533 (E_RNA) where: Base-Base interactions energy: -38.206 where: short stacking energy: -32.782 Base-Backbone interact. energy: -0.164 local terms energy: -76.419021 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -82.892739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.892739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.892739 (E_RNA) where: Base-Base interactions energy: -30.994 where: short stacking energy: -14.839 Base-Backbone interact. energy: -0.070 local terms energy: -51.829048 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -8.297 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -304.800800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.800800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.800800 (E_RNA) where: Base-Base interactions energy: -204.844 where: short stacking energy: -86.372 Base-Backbone interact. energy: 0.326 local terms energy: -100.282892 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -278.208564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.208564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.208564 (E_RNA) where: Base-Base interactions energy: -185.191 where: short stacking energy: -81.757 Base-Backbone interact. energy: -3.030 local terms energy: -89.987505 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -10.386 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: 2 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -225.292274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.292274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.292274 (E_RNA) where: Base-Base interactions energy: -153.032 where: short stacking energy: -65.119 Base-Backbone interact. energy: -0.259 local terms energy: -72.001505 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -180.750575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.750575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.750575 (E_RNA) where: Base-Base interactions energy: -104.879 where: short stacking energy: -54.243 Base-Backbone interact. energy: -0.224 local terms energy: -75.647025 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -199.044268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.044268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.044268 (E_RNA) where: Base-Base interactions energy: -122.304 where: short stacking energy: -65.596 Base-Backbone interact. energy: -0.758 local terms energy: -75.981907 where: bonds (distance) C4'-P energy: -6.846 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -144.246387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.246387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.246387 (E_RNA) where: Base-Base interactions energy: -70.537 where: short stacking energy: -37.137 Base-Backbone interact. energy: -0.332 local terms energy: -73.376722 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -8.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -90.939545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.939545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.939545 (E_RNA) where: Base-Base interactions energy: -30.939 where: short stacking energy: -30.195 Base-Backbone interact. energy: 1.449 local terms energy: -61.449627 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -5.019 flat angles P-C4'-P energy: -15.116 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: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -132.583334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.583334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.583334 (E_RNA) where: Base-Base interactions energy: -79.431 where: short stacking energy: -43.314 Base-Backbone interact. energy: -0.498 local terms energy: -52.654932 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -10.256 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -3.328 tors. eta vs tors. theta energy: -0.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -306.276655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.276655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.276655 (E_RNA) where: Base-Base interactions energy: -213.643 where: short stacking energy: -84.168 Base-Backbone interact. energy: -0.185 local terms energy: -92.448182 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -20.371 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: 8 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -278.544966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.544966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.544966 (E_RNA) where: Base-Base interactions energy: -178.079 where: short stacking energy: -85.063 Base-Backbone interact. energy: -0.356 local terms energy: -100.110097 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -28.541 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: 2 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -237.249676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.249676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.249676 (E_RNA) where: Base-Base interactions energy: -163.337 where: short stacking energy: -64.397 Base-Backbone interact. energy: 1.304 local terms energy: -75.216539 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -207.885211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.885211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.885211 (E_RNA) where: Base-Base interactions energy: -124.620 where: short stacking energy: -73.395 Base-Backbone interact. energy: -0.415 local terms energy: -82.850232 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -17.014 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: 5 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -166.475826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.475826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.475826 (E_RNA) where: Base-Base interactions energy: -94.864 where: short stacking energy: -36.350 Base-Backbone interact. energy: -0.528 local terms energy: -71.083620 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -151.252526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.252526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.252526 (E_RNA) where: Base-Base interactions energy: -71.720 where: short stacking energy: -41.380 Base-Backbone interact. energy: -0.089 local terms energy: -79.443573 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -92.554561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.554561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.554561 (E_RNA) where: Base-Base interactions energy: -23.104 where: short stacking energy: -23.104 Base-Backbone interact. energy: -0.375 local terms energy: -69.075963 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: 0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -137.260088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.260088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.260088 (E_RNA) where: Base-Base interactions energy: -76.933 where: short stacking energy: -39.145 Base-Backbone interact. energy: -0.993 local terms energy: -59.333348 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: 2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -284.253711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.253711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.253711 (E_RNA) where: Base-Base interactions energy: -181.562 where: short stacking energy: -76.886 Base-Backbone interact. energy: -0.890 local terms energy: -101.800823 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -293.493615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.493615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.493615 (E_RNA) where: Base-Base interactions energy: -196.570 where: short stacking energy: -84.532 Base-Backbone interact. energy: -0.243 local terms energy: -96.681401 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -247.826233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.826233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.826233 (E_RNA) where: Base-Base interactions energy: -166.606 where: short stacking energy: -64.998 Base-Backbone interact. energy: -0.340 local terms energy: -80.880113 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -14.358 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: 3 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -206.684762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.684762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.684762 (E_RNA) where: Base-Base interactions energy: -120.534 where: short stacking energy: -56.016 Base-Backbone interact. energy: -0.044 local terms energy: -86.107551 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -159.969541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.969541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.969541 (E_RNA) where: Base-Base interactions energy: -80.350 where: short stacking energy: -42.033 Base-Backbone interact. energy: -0.223 local terms energy: -79.396272 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -188.753126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.753126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.753126 (E_RNA) where: Base-Base interactions energy: -110.772 where: short stacking energy: -43.200 Base-Backbone interact. energy: 1.914 local terms energy: -79.894417 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -9.577 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: 7 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -138.080329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.080329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.080329 (E_RNA) where: Base-Base interactions energy: -76.455 where: short stacking energy: -39.461 Base-Backbone interact. energy: -0.330 local terms energy: -61.294963 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -7.447 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: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -77.640336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.640336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.640336 (E_RNA) where: Base-Base interactions energy: -31.003 where: short stacking energy: -30.995 Base-Backbone interact. energy: -0.338 local terms energy: -46.298840 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -6.070 flat angles P-C4'-P energy: -3.018 tors. eta vs tors. theta energy: 0.404 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: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -284.780520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.780520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.780520 (E_RNA) where: Base-Base interactions energy: -190.055 where: short stacking energy: -83.029 Base-Backbone interact. energy: -0.300 local terms energy: -94.425453 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -9.948 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: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -285.050668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.050668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.050668 (E_RNA) where: Base-Base interactions energy: -187.449 where: short stacking energy: -76.005 Base-Backbone interact. energy: -0.449 local terms energy: -97.152941 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -238.595453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.595453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.595453 (E_RNA) where: Base-Base interactions energy: -157.099 where: short stacking energy: -65.709 Base-Backbone interact. energy: -0.321 local terms energy: -81.174814 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -11.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -185.135404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.135404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.135404 (E_RNA) where: Base-Base interactions energy: -107.295 where: short stacking energy: -54.647 Base-Backbone interact. energy: 0.360 local terms energy: -78.200860 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -12.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -191.643012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.643012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.643012 (E_RNA) where: Base-Base interactions energy: -112.982 where: short stacking energy: -56.133 Base-Backbone interact. energy: -0.568 local terms energy: -78.092789 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -180.511439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.511439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.511439 (E_RNA) where: Base-Base interactions energy: -93.689 where: short stacking energy: -40.588 Base-Backbone interact. energy: -0.457 local terms energy: -86.364931 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -135.225215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.225215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.225215 (E_RNA) where: Base-Base interactions energy: -74.878 where: short stacking energy: -35.549 Base-Backbone interact. energy: 1.419 local terms energy: -61.766364 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -3.070 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: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -88.029098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.029098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.029098 (E_RNA) where: Base-Base interactions energy: -30.417 where: short stacking energy: -29.853 Base-Backbone interact. energy: -0.371 local terms energy: -57.241730 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -5.030 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -6.424 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: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -287.581433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.581433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.581433 (E_RNA) where: Base-Base interactions energy: -188.851 where: short stacking energy: -85.871 Base-Backbone interact. energy: -0.232 local terms energy: -98.497764 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -299.470602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.470602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.470602 (E_RNA) where: Base-Base interactions energy: -197.153 where: short stacking energy: -87.887 Base-Backbone interact. energy: -0.000 local terms energy: -102.317105 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -12.882 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: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -193.173506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.173506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.173506 (E_RNA) where: Base-Base interactions energy: -111.559 where: short stacking energy: -64.127 Base-Backbone interact. energy: -0.220 local terms energy: -81.394029 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -8.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -224.081639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.081639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.081639 (E_RNA) where: Base-Base interactions energy: -154.989 where: short stacking energy: -58.770 Base-Backbone interact. energy: 1.226 local terms energy: -70.319081 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -168.549307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.549307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.549307 (E_RNA) where: Base-Base interactions energy: -97.860 where: short stacking energy: -46.247 Base-Backbone interact. energy: 0.002 local terms energy: -70.691597 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -12.768 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: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -178.443161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.443161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.443161 (E_RNA) where: Base-Base interactions energy: -107.099 where: short stacking energy: -56.449 Base-Backbone interact. energy: -0.707 local terms energy: -70.636926 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -138.979367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.979367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.979367 (E_RNA) where: Base-Base interactions energy: -82.116 where: short stacking energy: -37.110 Base-Backbone interact. energy: -0.643 local terms energy: -56.220785 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -81.507564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.507564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.507564 (E_RNA) where: Base-Base interactions energy: -18.484 where: short stacking energy: -18.484 Base-Backbone interact. energy: -0.411 local terms energy: -62.612150 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -9.667 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: 0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -305.747607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.747607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.747607 (E_RNA) where: Base-Base interactions energy: -198.714 where: short stacking energy: -86.184 Base-Backbone interact. energy: -0.190 local terms energy: -106.843754 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -25.239 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: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -301.292273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.292273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.292273 (E_RNA) where: Base-Base interactions energy: -199.633 where: short stacking energy: -93.616 Base-Backbone interact. energy: -0.606 local terms energy: -101.053487 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -186.130714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.130714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.130714 (E_RNA) where: Base-Base interactions energy: -101.207 where: short stacking energy: -51.032 Base-Backbone interact. energy: -0.204 local terms energy: -84.719223 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -16.923 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: 2 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -235.094963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.094963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.094963 (E_RNA) where: Base-Base interactions energy: -155.194 where: short stacking energy: -74.564 Base-Backbone interact. energy: 0.027 local terms energy: -79.927633 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -172.855937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.855937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.855937 (E_RNA) where: Base-Base interactions energy: -94.339 where: short stacking energy: -54.067 Base-Backbone interact. energy: -0.019 local terms energy: -78.497550 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -9.629 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: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -180.609232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.609232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.609232 (E_RNA) where: Base-Base interactions energy: -94.204 where: short stacking energy: -54.209 Base-Backbone interact. energy: -0.097 local terms energy: -86.308470 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -15.975 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: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -161.043015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.043015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.043015 (E_RNA) where: Base-Base interactions energy: -76.644 where: short stacking energy: -47.509 Base-Backbone interact. energy: -0.152 local terms energy: -84.246908 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -8.404 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: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -84.806427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.806427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.806427 (E_RNA) where: Base-Base interactions energy: -33.492 where: short stacking energy: -19.373 Base-Backbone interact. energy: 2.771 local terms energy: -54.085584 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: 5.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -291.663123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.663123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.663123 (E_RNA) where: Base-Base interactions energy: -195.881 where: short stacking energy: -82.048 Base-Backbone interact. energy: -0.030 local terms energy: -95.751786 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -10.231 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: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -293.790956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.790956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.790956 (E_RNA) where: Base-Base interactions energy: -200.820 where: short stacking energy: -88.090 Base-Backbone interact. energy: -0.205 local terms energy: -92.766081 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -14.366 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: 2 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -234.609121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.609121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.609121 (E_RNA) where: Base-Base interactions energy: -151.600 where: short stacking energy: -64.144 Base-Backbone interact. energy: -0.270 local terms energy: -82.738962 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -177.370611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.370611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.370611 (E_RNA) where: Base-Base interactions energy: -99.472 where: short stacking energy: -45.939 Base-Backbone interact. energy: -0.359 local terms energy: -77.539806 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -8.474 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: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -187.685657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.685657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.685657 (E_RNA) where: Base-Base interactions energy: -99.735 where: short stacking energy: -57.750 Base-Backbone interact. energy: -0.082 local terms energy: -87.869001 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -186.742195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.742195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.742195 (E_RNA) where: Base-Base interactions energy: -108.525 where: short stacking energy: -48.644 Base-Backbone interact. energy: 0.255 local terms energy: -78.472218 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -162.704409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.704409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.704409 (E_RNA) where: Base-Base interactions energy: -97.578 where: short stacking energy: -42.743 Base-Backbone interact. energy: -0.149 local terms energy: -64.978056 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -89.246242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.246242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.246242 (E_RNA) where: Base-Base interactions energy: -31.342 where: short stacking energy: -24.581 Base-Backbone interact. energy: 1.220 local terms energy: -59.124075 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: 3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -296.971562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.971562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.971562 (E_RNA) where: Base-Base interactions energy: -194.849 where: short stacking energy: -89.899 Base-Backbone interact. energy: -0.704 local terms energy: -101.418755 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -20.591 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: 8 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -293.109614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.109614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.109614 (E_RNA) where: Base-Base interactions energy: -196.011 where: short stacking energy: -78.260 Base-Backbone interact. energy: -0.567 local terms energy: -96.532048 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -229.909561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.909561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.909561 (E_RNA) where: Base-Base interactions energy: -151.923 where: short stacking energy: -53.228 Base-Backbone interact. energy: 0.982 local terms energy: -78.969267 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -13.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -190.160328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.160328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.160328 (E_RNA) where: Base-Base interactions energy: -102.731 where: short stacking energy: -63.333 Base-Backbone interact. energy: -0.158 local terms energy: -87.271044 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -14.010 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: 1 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -195.085608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.085608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.085608 (E_RNA) where: Base-Base interactions energy: -117.657 where: short stacking energy: -70.262 Base-Backbone interact. energy: -0.206 local terms energy: -77.222568 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -13.076 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: 3 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -178.564199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.564199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.564199 (E_RNA) where: Base-Base interactions energy: -99.783 where: short stacking energy: -60.910 Base-Backbone interact. energy: 2.222 local terms energy: -81.002700 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -179.436678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.436678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.436678 (E_RNA) where: Base-Base interactions energy: -110.527 where: short stacking energy: -52.855 Base-Backbone interact. energy: -0.837 local terms energy: -68.072598 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -98.699685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.699685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.699685 (E_RNA) where: Base-Base interactions energy: -31.690 where: short stacking energy: -31.690 Base-Backbone interact. energy: -0.304 local terms energy: -66.705795 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -286.441446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.441446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.441446 (E_RNA) where: Base-Base interactions energy: -182.859 where: short stacking energy: -85.552 Base-Backbone interact. energy: -0.530 local terms energy: -103.052576 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -289.015948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.015948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.015948 (E_RNA) where: Base-Base interactions energy: -185.604 where: short stacking energy: -86.372 Base-Backbone interact. energy: 1.563 local terms energy: -104.975589 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -15.109 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: 2 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -234.205857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.205857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.205857 (E_RNA) where: Base-Base interactions energy: -152.400 where: short stacking energy: -69.282 Base-Backbone interact. energy: -0.029 local terms energy: -81.776203 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -193.674508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.674508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.674508 (E_RNA) where: Base-Base interactions energy: -117.391 where: short stacking energy: -62.938 Base-Backbone interact. energy: -0.149 local terms energy: -76.134517 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -172.564364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.564364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.564364 (E_RNA) where: Base-Base interactions energy: -100.184 where: short stacking energy: -51.310 Base-Backbone interact. energy: -0.200 local terms energy: -72.180149 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -167.294933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.294933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.294933 (E_RNA) where: Base-Base interactions energy: -88.595 where: short stacking energy: -36.855 Base-Backbone interact. energy: -0.955 local terms energy: -77.745799 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -6.925 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: 5 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -171.990088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.990088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.990088 (E_RNA) where: Base-Base interactions energy: -101.974 where: short stacking energy: -44.800 Base-Backbone interact. energy: -0.405 local terms energy: -69.611139 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -12.926 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: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -81.335634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.335634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.335634 (E_RNA) where: Base-Base interactions energy: -31.457 where: short stacking energy: -27.007 Base-Backbone interact. energy: -0.619 local terms energy: -49.259432 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: 5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -299.366054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.366054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.366054 (E_RNA) where: Base-Base interactions energy: -203.820 where: short stacking energy: -95.612 Base-Backbone interact. energy: -0.082 local terms energy: -95.463854 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -27.023 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: 8 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -292.993395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.993395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.993395 (E_RNA) where: Base-Base interactions energy: -195.190 where: short stacking energy: -85.319 Base-Backbone interact. energy: 0.022 local terms energy: -97.824455 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -241.520983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.520983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.520983 (E_RNA) where: Base-Base interactions energy: -152.172 where: short stacking energy: -65.827 Base-Backbone interact. energy: -0.085 local terms energy: -89.263982 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -177.169738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.169738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.169738 (E_RNA) where: Base-Base interactions energy: -100.914 where: short stacking energy: -56.466 Base-Backbone interact. energy: 0.755 local terms energy: -77.010411 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -162.842527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.842527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.842527 (E_RNA) where: Base-Base interactions energy: -92.675 where: short stacking energy: -41.880 Base-Backbone interact. energy: 3.202 local terms energy: -73.369308 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -164.253506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.253506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.253506 (E_RNA) where: Base-Base interactions energy: -97.429 where: short stacking energy: -34.082 Base-Backbone interact. energy: 1.355 local terms energy: -68.179263 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -166.579570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.579570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.579570 (E_RNA) where: Base-Base interactions energy: -101.809 where: short stacking energy: -47.741 Base-Backbone interact. energy: -0.424 local terms energy: -64.346793 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -3.959 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -89.463276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.463276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.463276 (E_RNA) where: Base-Base interactions energy: -36.190 where: short stacking energy: -31.372 Base-Backbone interact. energy: -0.981 local terms energy: -52.292083 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -3.075 tors. eta vs tors. theta energy: 0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -292.611728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.611728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.611728 (E_RNA) where: Base-Base interactions energy: -192.000 where: short stacking energy: -80.839 Base-Backbone interact. energy: -0.115 local terms energy: -100.496708 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -29.046 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: 6 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -289.572353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.572353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.572353 (E_RNA) where: Base-Base interactions energy: -188.528 where: short stacking energy: -90.621 Base-Backbone interact. energy: -0.009 local terms energy: -101.034988 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -26.173 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: 7 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -188.639721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.639721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.639721 (E_RNA) where: Base-Base interactions energy: -100.698 where: short stacking energy: -50.752 Base-Backbone interact. energy: -0.156 local terms energy: -87.786115 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -9.992 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: 2 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -228.636645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.636645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.636645 (E_RNA) where: Base-Base interactions energy: -139.860 where: short stacking energy: -64.275 Base-Backbone interact. energy: -0.090 local terms energy: -88.686282 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -17.088 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: 386 Temperature: 1.157143 Total energy: -172.659292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.659292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.659292 (E_RNA) where: Base-Base interactions energy: -100.770 where: short stacking energy: -49.970 Base-Backbone interact. energy: -0.073 local terms energy: -71.815650 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -6.506 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: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -173.633789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.633789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.633789 (E_RNA) where: Base-Base interactions energy: -92.632 where: short stacking energy: -48.977 Base-Backbone interact. energy: -0.454 local terms energy: -80.547542 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -9.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -165.806519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.806519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.806519 (E_RNA) where: Base-Base interactions energy: -88.751 where: short stacking energy: -50.855 Base-Backbone interact. energy: -0.357 local terms energy: -76.697830 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -10.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -78.175724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.175724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.175724 (E_RNA) where: Base-Base interactions energy: -24.708 where: short stacking energy: -20.624 Base-Backbone interact. energy: -0.382 local terms energy: -53.085312 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -6.180 tors. eta vs tors. theta energy: 4.758 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: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -293.384267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.384267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.384267 (E_RNA) where: Base-Base interactions energy: -190.527 where: short stacking energy: -88.991 Base-Backbone interact. energy: -0.052 local terms energy: -102.806018 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -277.101974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.101974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.101974 (E_RNA) where: Base-Base interactions energy: -183.337 where: short stacking energy: -90.945 Base-Backbone interact. energy: -0.068 local terms energy: -93.697281 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -176.622424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.622424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.622424 (E_RNA) where: Base-Base interactions energy: -91.595 where: short stacking energy: -52.832 Base-Backbone interact. energy: -1.227 local terms energy: -83.800961 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -9.011 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: 2 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -237.563476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.563476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.563476 (E_RNA) where: Base-Base interactions energy: -157.146 where: short stacking energy: -60.330 Base-Backbone interact. energy: -1.718 local terms energy: -78.699906 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -18.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -165.526307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.526307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.526307 (E_RNA) where: Base-Base interactions energy: -93.275 where: short stacking energy: -38.218 Base-Backbone interact. energy: 1.480 local terms energy: -73.731448 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -5.985 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: 5 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -183.555754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.555754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.555754 (E_RNA) where: Base-Base interactions energy: -112.876 where: short stacking energy: -52.131 Base-Backbone interact. energy: -0.103 local terms energy: -70.576376 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -140.144319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.144319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.144319 (E_RNA) where: Base-Base interactions energy: -85.845 where: short stacking energy: -46.473 Base-Backbone interact. energy: -1.241 local terms energy: -53.058939 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -2.535 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -83.072628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.072628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.072628 (E_RNA) where: Base-Base interactions energy: -25.636 where: short stacking energy: -25.636 Base-Backbone interact. energy: -0.328 local terms energy: -57.108927 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -11.562 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: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -294.542096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.542096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.542096 (E_RNA) where: Base-Base interactions energy: -189.160 where: short stacking energy: -90.960 Base-Backbone interact. energy: -0.201 local terms energy: -105.180622 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -15.463 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: 6 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -282.296460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.296460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.296460 (E_RNA) where: Base-Base interactions energy: -184.740 where: short stacking energy: -88.130 Base-Backbone interact. energy: -0.244 local terms energy: -97.312353 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -13.820 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: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -268.820126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.820126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.820126 (E_RNA) where: Base-Base interactions energy: -171.828 where: short stacking energy: -81.942 Base-Backbone interact. energy: -0.766 local terms energy: -96.225305 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -20.759 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: 7 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -187.719146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.719146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.719146 (E_RNA) where: Base-Base interactions energy: -107.349 where: short stacking energy: -63.509 Base-Backbone interact. energy: -1.209 local terms energy: -79.161477 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -180.934200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.934200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.934200 (E_RNA) where: Base-Base interactions energy: -107.749 where: short stacking energy: -49.162 Base-Backbone interact. energy: -0.044 local terms energy: -73.140623 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -184.512839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.512839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.512839 (E_RNA) where: Base-Base interactions energy: -108.292 where: short stacking energy: -62.530 Base-Backbone interact. energy: -0.067 local terms energy: -76.153790 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -9.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -146.168056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.168056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.168056 (E_RNA) where: Base-Base interactions energy: -75.149 where: short stacking energy: -36.996 Base-Backbone interact. energy: -0.251 local terms energy: -70.767689 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -2.170 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: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -78.887533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.887533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.887533 (E_RNA) where: Base-Base interactions energy: -31.095 where: short stacking energy: -27.837 Base-Backbone interact. energy: -0.218 local terms energy: -47.574339 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -0.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -294.735821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.735821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.735821 (E_RNA) where: Base-Base interactions energy: -193.502 where: short stacking energy: -85.639 Base-Backbone interact. energy: -0.099 local terms energy: -101.134727 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -15.440 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: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -274.953838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.953838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.953838 (E_RNA) where: Base-Base interactions energy: -177.546 where: short stacking energy: -84.440 Base-Backbone interact. energy: 1.674 local terms energy: -99.081326 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -230.529201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.529201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.529201 (E_RNA) where: Base-Base interactions energy: -148.919 where: short stacking energy: -53.947 Base-Backbone interact. energy: -2.903 local terms energy: -78.706866 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -190.132755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.132755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.132755 (E_RNA) where: Base-Base interactions energy: -109.155 where: short stacking energy: -55.135 Base-Backbone interact. energy: 2.189 local terms energy: -83.166977 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -12.722 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: 389 Temperature: 1.157143 Total energy: -162.586595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.586595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.586595 (E_RNA) where: Base-Base interactions energy: -99.171 where: short stacking energy: -57.966 Base-Backbone interact. energy: -0.021 local terms energy: -63.394608 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -10.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -165.630722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.630722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.630722 (E_RNA) where: Base-Base interactions energy: -94.708 where: short stacking energy: -48.599 Base-Backbone interact. energy: -0.052 local terms energy: -70.870914 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -8.479 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -7.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -133.354038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.354038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.354038 (E_RNA) where: Base-Base interactions energy: -60.461 where: short stacking energy: -22.118 Base-Backbone interact. energy: -0.530 local terms energy: -72.363665 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -5.673 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: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -85.037412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.037412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.037412 (E_RNA) where: Base-Base interactions energy: -29.791 where: short stacking energy: -29.684 Base-Backbone interact. energy: -0.410 local terms energy: -54.836451 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: 0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -295.056438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.056438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.056438 (E_RNA) where: Base-Base interactions energy: -198.591 where: short stacking energy: -86.901 Base-Backbone interact. energy: -0.179 local terms energy: -96.286576 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -13.202 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: 6 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -265.518672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.518672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.518672 (E_RNA) where: Base-Base interactions energy: -174.306 where: short stacking energy: -80.464 Base-Backbone interact. energy: -0.133 local terms energy: -91.079226 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -244.148305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.148305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.148305 (E_RNA) where: Base-Base interactions energy: -156.126 where: short stacking energy: -53.919 Base-Backbone interact. energy: -1.468 local terms energy: -86.554605 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -11.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -204.484244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.484244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.484244 (E_RNA) where: Base-Base interactions energy: -113.032 where: short stacking energy: -62.061 Base-Backbone interact. energy: 0.370 local terms energy: -91.822372 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -14.155 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: 1 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -169.134030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.134030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.134030 (E_RNA) where: Base-Base interactions energy: -101.754 where: short stacking energy: -45.987 Base-Backbone interact. energy: 0.896 local terms energy: -68.276115 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -9.719 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: 7 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -167.724628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.724628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.724628 (E_RNA) where: Base-Base interactions energy: -97.879 where: short stacking energy: -59.443 Base-Backbone interact. energy: -0.012 local terms energy: -69.833211 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -4.106 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -137.032679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.032679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.032679 (E_RNA) where: Base-Base interactions energy: -74.157 where: short stacking energy: -33.503 Base-Backbone interact. energy: -1.134 local terms energy: -61.742018 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -10.598 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: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -89.584199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.584199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.584199 (E_RNA) where: Base-Base interactions energy: -35.083 where: short stacking energy: -30.814 Base-Backbone interact. energy: 0.103 local terms energy: -54.603753 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -294.129201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.129201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.129201 (E_RNA) where: Base-Base interactions energy: -189.636 where: short stacking energy: -77.917 Base-Backbone interact. energy: -0.057 local terms energy: -104.436991 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -251.760385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.760385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.760385 (E_RNA) where: Base-Base interactions energy: -170.631 where: short stacking energy: -52.546 Base-Backbone interact. energy: 0.658 local terms energy: -81.787321 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -239.123130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.123130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.123130 (E_RNA) where: Base-Base interactions energy: -162.308 where: short stacking energy: -71.962 Base-Backbone interact. energy: -0.095 local terms energy: -76.719921 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -203.117255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.117255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.117255 (E_RNA) where: Base-Base interactions energy: -110.698 where: short stacking energy: -63.258 Base-Backbone interact. energy: 0.502 local terms energy: -92.920859 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -193.169523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.169523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.169523 (E_RNA) where: Base-Base interactions energy: -118.004 where: short stacking energy: -64.196 Base-Backbone interact. energy: 1.674 local terms energy: -76.839531 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -16.469 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: 7 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -179.535113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.535113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.535113 (E_RNA) where: Base-Base interactions energy: -106.271 where: short stacking energy: -61.870 Base-Backbone interact. energy: -0.325 local terms energy: -72.939854 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -9.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -165.384755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.384755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.384755 (E_RNA) where: Base-Base interactions energy: -104.734 where: short stacking energy: -49.834 Base-Backbone interact. energy: 0.021 local terms energy: -60.672650 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -7.153 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: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -101.064812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.064812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.064812 (E_RNA) where: Base-Base interactions energy: -34.064 where: short stacking energy: -30.573 Base-Backbone interact. energy: -0.218 local terms energy: -66.782963 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -295.619414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.619414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.619414 (E_RNA) where: Base-Base interactions energy: -199.736 where: short stacking energy: -78.660 Base-Backbone interact. energy: 1.260 local terms energy: -97.143431 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -13.883 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: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -254.843938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.843938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.843938 (E_RNA) where: Base-Base interactions energy: -170.247 where: short stacking energy: -61.763 Base-Backbone interact. energy: 0.236 local terms energy: -84.833543 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -239.769088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.769088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.769088 (E_RNA) where: Base-Base interactions energy: -151.579 where: short stacking energy: -69.914 Base-Backbone interact. energy: -1.219 local terms energy: -86.970776 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -14.605 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: 5 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -184.764846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.764846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.764846 (E_RNA) where: Base-Base interactions energy: -104.090 where: short stacking energy: -51.772 Base-Backbone interact. energy: -0.520 local terms energy: -80.154345 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -180.254322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.254322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.254322 (E_RNA) where: Base-Base interactions energy: -104.998 where: short stacking energy: -63.082 Base-Backbone interact. energy: -0.054 local terms energy: -75.202970 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -181.867292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.867292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.867292 (E_RNA) where: Base-Base interactions energy: -103.085 where: short stacking energy: -57.729 Base-Backbone interact. energy: 0.269 local terms energy: -79.051266 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -10.344 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: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -158.566562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.566562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.566562 (E_RNA) where: Base-Base interactions energy: -83.955 where: short stacking energy: -41.990 Base-Backbone interact. energy: -0.863 local terms energy: -73.748496 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -7.990 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: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -83.174816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.174816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.174816 (E_RNA) where: Base-Base interactions energy: -30.023 where: short stacking energy: -25.093 Base-Backbone interact. energy: -0.979 local terms energy: -52.172962 where: bonds (distance) C4'-P energy: -8.431 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: 0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -293.569714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.569714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.569714 (E_RNA) where: Base-Base interactions energy: -191.308 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.201 local terms energy: -102.060398 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -10.868 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: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -245.902718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.902718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.902718 (E_RNA) where: Base-Base interactions energy: -160.326 where: short stacking energy: -64.342 Base-Backbone interact. energy: -0.433 local terms energy: -85.143515 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -250.395764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.395764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.395764 (E_RNA) where: Base-Base interactions energy: -158.988 where: short stacking energy: -56.584 Base-Backbone interact. energy: -1.085 local terms energy: -90.322061 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -187.782620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.782620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.782620 (E_RNA) where: Base-Base interactions energy: -108.832 where: short stacking energy: -69.460 Base-Backbone interact. energy: -0.122 local terms energy: -78.829375 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -184.595902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.595902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.595902 (E_RNA) where: Base-Base interactions energy: -111.975 where: short stacking energy: -53.475 Base-Backbone interact. energy: 0.616 local terms energy: -73.236625 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -9.046 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: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -152.213091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.213091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.213091 (E_RNA) where: Base-Base interactions energy: -89.214 where: short stacking energy: -36.465 Base-Backbone interact. energy: 1.673 local terms energy: -64.672191 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -135.439394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.439394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.439394 (E_RNA) where: Base-Base interactions energy: -70.827 where: short stacking energy: -45.513 Base-Backbone interact. energy: -0.543 local terms energy: -64.068877 where: bonds (distance) C4'-P energy: -11.235 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -89.516174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.516174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.516174 (E_RNA) where: Base-Base interactions energy: -29.289 where: short stacking energy: -24.406 Base-Backbone interact. energy: -0.429 local terms energy: -59.797829 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: 2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -290.774948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.774948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.774948 (E_RNA) where: Base-Base interactions energy: -187.621 where: short stacking energy: -82.266 Base-Backbone interact. energy: -0.280 local terms energy: -102.874356 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -250.166634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.166634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.166634 (E_RNA) where: Base-Base interactions energy: -157.498 where: short stacking energy: -63.549 Base-Backbone interact. energy: -1.994 local terms energy: -90.674244 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -257.032771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.032771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.032771 (E_RNA) where: Base-Base interactions energy: -176.387 where: short stacking energy: -60.161 Base-Backbone interact. energy: -0.064 local terms energy: -80.581295 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -186.994847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.994847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.994847 (E_RNA) where: Base-Base interactions energy: -104.694 where: short stacking energy: -68.938 Base-Backbone interact. energy: 2.105 local terms energy: -84.405066 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -17.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -186.234878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.234878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.234878 (E_RNA) where: Base-Base interactions energy: -113.305 where: short stacking energy: -63.454 Base-Backbone interact. energy: 0.691 local terms energy: -73.620920 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -6.380 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: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -182.899288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.899288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.899288 (E_RNA) where: Base-Base interactions energy: -97.502 where: short stacking energy: -52.673 Base-Backbone interact. energy: -0.355 local terms energy: -85.042056 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -116.853397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.853397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.853397 (E_RNA) where: Base-Base interactions energy: -47.464 where: short stacking energy: -28.217 Base-Backbone interact. energy: -0.554 local terms energy: -68.836178 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -13.540 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: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -98.203149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.203149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.203149 (E_RNA) where: Base-Base interactions energy: -37.007 where: short stacking energy: -37.007 Base-Backbone interact. energy: -0.093 local terms energy: -61.103566 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: 0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -297.507152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.507152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.507152 (E_RNA) where: Base-Base interactions energy: -193.687 where: short stacking energy: -98.832 Base-Backbone interact. energy: -0.079 local terms energy: -103.741299 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -250.349336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.349336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.349336 (E_RNA) where: Base-Base interactions energy: -155.759 where: short stacking energy: -69.089 Base-Backbone interact. energy: -0.995 local terms energy: -93.595106 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -17.423 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: 2 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -255.534553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.534553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.534553 (E_RNA) where: Base-Base interactions energy: -171.643 where: short stacking energy: -76.358 Base-Backbone interact. energy: -0.946 local terms energy: -82.945575 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -16.655 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: 395 Temperature: 1.092857 Total energy: -187.799322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.799322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.799322 (E_RNA) where: Base-Base interactions energy: -100.683 where: short stacking energy: -53.151 Base-Backbone interact. energy: -0.104 local terms energy: -87.011807 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -12.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -186.810695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.810695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.810695 (E_RNA) where: Base-Base interactions energy: -103.084 where: short stacking energy: -49.512 Base-Backbone interact. energy: 0.288 local terms energy: -84.014141 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -11.197 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: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -175.825628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.825628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.825628 (E_RNA) where: Base-Base interactions energy: -99.442 where: short stacking energy: -54.271 Base-Backbone interact. energy: 2.236 local terms energy: -78.618962 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -97.502860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.502860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.502860 (E_RNA) where: Base-Base interactions energy: -23.521 where: short stacking energy: -23.649 Base-Backbone interact. energy: -1.180 local terms energy: -72.801279 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -92.675862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.675862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.675862 (E_RNA) where: Base-Base interactions energy: -31.941 where: short stacking energy: -28.008 Base-Backbone interact. energy: -0.122 local terms energy: -60.613526 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: 0.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -305.009973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.009973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.009973 (E_RNA) where: Base-Base interactions energy: -196.310 where: short stacking energy: -88.362 Base-Backbone interact. energy: -0.041 local terms energy: -108.659083 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -15.354 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: 6 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -246.821642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.821642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.821642 (E_RNA) where: Base-Base interactions energy: -174.202 where: short stacking energy: -84.478 Base-Backbone interact. energy: 1.702 local terms energy: -74.321713 where: bonds (distance) C4'-P energy: -7.368 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -250.993443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.993443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.993443 (E_RNA) where: Base-Base interactions energy: -167.292 where: short stacking energy: -61.370 Base-Backbone interact. energy: -2.032 local terms energy: -81.670220 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -193.687427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.687427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.687427 (E_RNA) where: Base-Base interactions energy: -116.807 where: short stacking energy: -70.271 Base-Backbone interact. energy: -0.087 local terms energy: -76.793583 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -174.514795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.514795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.514795 (E_RNA) where: Base-Base interactions energy: -102.513 where: short stacking energy: -49.019 Base-Backbone interact. energy: -0.900 local terms energy: -71.102692 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -5.718 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: 5 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -176.812141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.812141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.812141 (E_RNA) where: Base-Base interactions energy: -98.380 where: short stacking energy: -48.928 Base-Backbone interact. energy: -0.544 local terms energy: -77.887576 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -92.190846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.190846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.190846 (E_RNA) where: Base-Base interactions energy: -23.211 where: short stacking energy: -23.211 Base-Backbone interact. energy: -0.540 local terms energy: -68.439691 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: 3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -81.534052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.534052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.534052 (E_RNA) where: Base-Base interactions energy: -15.641 where: short stacking energy: -13.558 Base-Backbone interact. energy: 0.990 local terms energy: -66.883182 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -10.831 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: 0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -303.541081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.541081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.541081 (E_RNA) where: Base-Base interactions energy: -199.262 where: short stacking energy: -95.845 Base-Backbone interact. energy: -0.220 local terms energy: -104.058757 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -28.827 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: 6 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -258.734178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.734178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.734178 (E_RNA) where: Base-Base interactions energy: -169.741 where: short stacking energy: -83.703 Base-Backbone interact. energy: 0.526 local terms energy: -89.519924 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -21.821 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: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -247.625842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.625842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.625842 (E_RNA) where: Base-Base interactions energy: -169.716 where: short stacking energy: -65.021 Base-Backbone interact. energy: 2.433 local terms energy: -80.342777 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -11.507 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: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -204.020623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.020623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.020623 (E_RNA) where: Base-Base interactions energy: -123.141 where: short stacking energy: -64.865 Base-Backbone interact. energy: -0.145 local terms energy: -80.735250 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -180.480055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.480055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.480055 (E_RNA) where: Base-Base interactions energy: -101.279 where: short stacking energy: -57.831 Base-Backbone interact. energy: 0.421 local terms energy: -79.621940 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -9.089 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: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -178.112504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.112504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.112504 (E_RNA) where: Base-Base interactions energy: -97.063 where: short stacking energy: -47.755 Base-Backbone interact. energy: -0.467 local terms energy: -80.582983 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -88.276156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.276156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.276156 (E_RNA) where: Base-Base interactions energy: -34.917 where: short stacking energy: -20.644 Base-Backbone interact. energy: -1.160 local terms energy: -52.198523 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: 8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -78.150599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.150599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.150599 (E_RNA) where: Base-Base interactions energy: -26.116 where: short stacking energy: -19.185 Base-Backbone interact. energy: -0.420 local terms energy: -51.614439 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -1.727 tors. eta vs tors. theta energy: 0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -292.063449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.063449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.063449 (E_RNA) where: Base-Base interactions energy: -188.831 where: short stacking energy: -81.783 Base-Backbone interact. energy: -0.142 local terms energy: -103.090088 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -264.349326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.349326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.349326 (E_RNA) where: Base-Base interactions energy: -168.314 where: short stacking energy: -79.861 Base-Backbone interact. energy: -0.097 local terms energy: -95.938008 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -9.208 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: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -278.160132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.160132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.160132 (E_RNA) where: Base-Base interactions energy: -183.356 where: short stacking energy: -77.391 Base-Backbone interact. energy: -0.368 local terms energy: -94.436181 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -203.617326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.617326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.617326 (E_RNA) where: Base-Base interactions energy: -124.272 where: short stacking energy: -52.302 Base-Backbone interact. energy: -0.141 local terms energy: -79.204156 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -15.681 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: 398 Temperature: 1.157143 Total energy: -199.235806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.235806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.235806 (E_RNA) where: Base-Base interactions energy: -113.325 where: short stacking energy: -60.228 Base-Backbone interact. energy: -0.303 local terms energy: -85.608462 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -165.559125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.559125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.559125 (E_RNA) where: Base-Base interactions energy: -98.765 where: short stacking energy: -58.590 Base-Backbone interact. energy: -0.170 local terms energy: -66.623508 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -11.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -80.905203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.905203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.905203 (E_RNA) where: Base-Base interactions energy: -25.672 where: short stacking energy: -25.163 Base-Backbone interact. energy: -0.235 local terms energy: -54.998819 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -11.167 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -75.395857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.395857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.395857 (E_RNA) where: Base-Base interactions energy: -19.978 where: short stacking energy: -15.040 Base-Backbone interact. energy: -0.555 local terms energy: -54.862541 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: 5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -291.598720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.598720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.598720 (E_RNA) where: Base-Base interactions energy: -187.782 where: short stacking energy: -83.570 Base-Backbone interact. energy: -0.163 local terms energy: -103.653781 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -14.545 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: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -266.582205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.582205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.582205 (E_RNA) where: Base-Base interactions energy: -178.091 where: short stacking energy: -75.628 Base-Backbone interact. energy: -0.107 local terms energy: -88.384044 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -14.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -258.613060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.613060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.613060 (E_RNA) where: Base-Base interactions energy: -173.832 where: short stacking energy: -66.994 Base-Backbone interact. energy: -0.365 local terms energy: -84.415474 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -16.462 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: 1 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -210.890889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.890889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.890889 (E_RNA) where: Base-Base interactions energy: -128.601 where: short stacking energy: -63.434 Base-Backbone interact. energy: -0.047 local terms energy: -82.243389 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -185.505783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.505783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.505783 (E_RNA) where: Base-Base interactions energy: -105.930 where: short stacking energy: -52.520 Base-Backbone interact. energy: -1.683 local terms energy: -77.892420 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -12.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -174.073177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.073177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.073177 (E_RNA) where: Base-Base interactions energy: -103.610 where: short stacking energy: -47.243 Base-Backbone interact. energy: -0.835 local terms energy: -69.628607 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -7.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -117.164931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.164931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.164931 (E_RNA) where: Base-Base interactions energy: -54.107 where: short stacking energy: -45.640 Base-Backbone interact. energy: -0.285 local terms energy: -62.773295 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -1.778 tors. eta vs tors. theta energy: -5.951 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: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -86.928192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.928192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.928192 (E_RNA) where: Base-Base interactions energy: -27.730 where: short stacking energy: -27.730 Base-Backbone interact. energy: -0.247 local terms energy: -58.951362 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: 2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -277.414250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.414250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.414250 (E_RNA) where: Base-Base interactions energy: -172.941 where: short stacking energy: -78.334 Base-Backbone interact. energy: -0.207 local terms energy: -104.265601 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -292.431763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.431763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.431763 (E_RNA) where: Base-Base interactions energy: -189.029 where: short stacking energy: -82.296 Base-Backbone interact. energy: -0.300 local terms energy: -103.102536 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -11.776 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: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -263.611863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.611863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.611863 (E_RNA) where: Base-Base interactions energy: -177.100 where: short stacking energy: -75.834 Base-Backbone interact. energy: -0.114 local terms energy: -86.398289 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -18.070 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: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -221.687412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.687412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.687412 (E_RNA) where: Base-Base interactions energy: -138.167 where: short stacking energy: -62.987 Base-Backbone interact. energy: -0.735 local terms energy: -82.785410 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -14.155 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: 400 Temperature: 1.157143 Total energy: -151.428557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.428557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.428557 (E_RNA) where: Base-Base interactions energy: -84.430 where: short stacking energy: -39.700 Base-Backbone interact. energy: -0.175 local terms energy: -66.823218 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -1.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -174.081160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.081160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.081160 (E_RNA) where: Base-Base interactions energy: -99.465 where: short stacking energy: -45.628 Base-Backbone interact. energy: 0.620 local terms energy: -75.236300 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -116.196141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.196141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.196141 (E_RNA) where: Base-Base interactions energy: -49.523 where: short stacking energy: -47.733 Base-Backbone interact. energy: 0.114 local terms energy: -66.787025 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -8.324 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: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -78.559236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.559236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.559236 (E_RNA) where: Base-Base interactions energy: -23.868 where: short stacking energy: -21.598 Base-Backbone interact. energy: -0.228 local terms energy: -54.463393 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: 3.460 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: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -296.476527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.476527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.476527 (E_RNA) where: Base-Base interactions energy: -198.846 where: short stacking energy: -82.876 Base-Backbone interact. energy: -0.357 local terms energy: -97.272861 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -293.518861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.518861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.518861 (E_RNA) where: Base-Base interactions energy: -195.951 where: short stacking energy: -94.321 Base-Backbone interact. energy: -0.389 local terms energy: -97.179587 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -14.765 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: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -261.842239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.842239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.842239 (E_RNA) where: Base-Base interactions energy: -164.693 where: short stacking energy: -69.196 Base-Backbone interact. energy: -0.712 local terms energy: -96.437287 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -24.045 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: 1 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -203.020358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.020358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.020358 (E_RNA) where: Base-Base interactions energy: -123.564 where: short stacking energy: -49.150 Base-Backbone interact. energy: -0.754 local terms energy: -78.702394 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -161.622535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.622535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.622535 (E_RNA) where: Base-Base interactions energy: -91.317 where: short stacking energy: -45.033 Base-Backbone interact. energy: -0.425 local terms energy: -69.880895 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -186.392123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.392123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.392123 (E_RNA) where: Base-Base interactions energy: -104.465 where: short stacking energy: -49.930 Base-Backbone interact. energy: -0.056 local terms energy: -81.870764 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -95.577454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.577454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.577454 (E_RNA) where: Base-Base interactions energy: -30.733 where: short stacking energy: -32.033 Base-Backbone interact. energy: -0.122 local terms energy: -64.722270 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -5.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -86.650210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.650210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.650210 (E_RNA) where: Base-Base interactions energy: -23.183 where: short stacking energy: -22.149 Base-Backbone interact. energy: -0.976 local terms energy: -62.490787 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: 2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -304.907830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.907830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.907830 (E_RNA) where: Base-Base interactions energy: -204.540 where: short stacking energy: -93.825 Base-Backbone interact. energy: 0.191 local terms energy: -100.559159 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -299.617743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.617743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.617743 (E_RNA) where: Base-Base interactions energy: -195.926 where: short stacking energy: -85.373 Base-Backbone interact. energy: -0.363 local terms energy: -103.328698 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -259.280212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.280212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.280212 (E_RNA) where: Base-Base interactions energy: -167.300 where: short stacking energy: -69.451 Base-Backbone interact. energy: -0.748 local terms energy: -91.232216 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -18.306 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: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -210.045621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.045621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.045621 (E_RNA) where: Base-Base interactions energy: -127.103 where: short stacking energy: -54.576 Base-Backbone interact. energy: 2.150 local terms energy: -85.092863 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -178.075205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.075205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.075205 (E_RNA) where: Base-Base interactions energy: -100.299 where: short stacking energy: -47.693 Base-Backbone interact. energy: -0.612 local terms energy: -77.164026 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -10.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -147.974540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.974540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.974540 (E_RNA) where: Base-Base interactions energy: -90.630 where: short stacking energy: -48.383 Base-Backbone interact. energy: -0.223 local terms energy: -57.121659 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -2.366 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: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -85.417511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.417511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.417511 (E_RNA) where: Base-Base interactions energy: -28.479 where: short stacking energy: -26.651 Base-Backbone interact. energy: 0.481 local terms energy: -57.419737 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -10.855 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: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -79.590209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.590209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.590209 (E_RNA) where: Base-Base interactions energy: -25.837 where: short stacking energy: -20.583 Base-Backbone interact. energy: -0.768 local terms energy: -52.985075 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: 2.903 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: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -305.883779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.883779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.883779 (E_RNA) where: Base-Base interactions energy: -200.745 where: short stacking energy: -90.116 Base-Backbone interact. energy: -0.250 local terms energy: -104.888719 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -258.093987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.093987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.093987 (E_RNA) where: Base-Base interactions energy: -169.676 where: short stacking energy: -70.947 Base-Backbone interact. energy: -0.190 local terms energy: -88.227605 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -18.225 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: 2 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -277.141558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.141558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.141558 (E_RNA) where: Base-Base interactions energy: -180.126 where: short stacking energy: -83.544 Base-Backbone interact. energy: -0.737 local terms energy: -96.277939 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -202.284160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.284160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.284160 (E_RNA) where: Base-Base interactions energy: -124.624 where: short stacking energy: -45.775 Base-Backbone interact. energy: -0.084 local terms energy: -77.575792 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -180.183036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.183036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.183036 (E_RNA) where: Base-Base interactions energy: -99.650 where: short stacking energy: -47.633 Base-Backbone interact. energy: 0.097 local terms energy: -80.630228 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -13.152 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: 7 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -166.560942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.560942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.560942 (E_RNA) where: Base-Base interactions energy: -100.017 where: short stacking energy: -57.017 Base-Backbone interact. energy: -0.192 local terms energy: -66.351550 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -8.894 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: 3 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -101.676996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.676996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.676996 (E_RNA) where: Base-Base interactions energy: -42.637 where: short stacking energy: -24.420 Base-Backbone interact. energy: -0.554 local terms energy: -58.486379 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: 1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -89.291804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.291804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.291804 (E_RNA) where: Base-Base interactions energy: -32.942 where: short stacking energy: -20.653 Base-Backbone interact. energy: -0.318 local terms energy: -56.032178 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -0.886 tors. eta vs tors. theta energy: 1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -308.660861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.660861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.660861 (E_RNA) where: Base-Base interactions energy: -201.844 where: short stacking energy: -92.320 Base-Backbone interact. energy: 0.288 local terms energy: -107.105193 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -11.047 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: 6 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -274.624169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.624169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.624169 (E_RNA) where: Base-Base interactions energy: -181.657 where: short stacking energy: -87.126 Base-Backbone interact. energy: -0.314 local terms energy: -92.653229 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -266.133037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.133037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.133037 (E_RNA) where: Base-Base interactions energy: -172.012 where: short stacking energy: -70.444 Base-Backbone interact. energy: -0.216 local terms energy: -93.904583 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -17.132 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: 404 Temperature: 1.092857 Total energy: -239.867120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.867120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.867120 (E_RNA) where: Base-Base interactions energy: -155.261 where: short stacking energy: -64.328 Base-Backbone interact. energy: -0.089 local terms energy: -84.516277 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -15.243 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: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -181.992495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.992495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.992495 (E_RNA) where: Base-Base interactions energy: -98.769 where: short stacking energy: -49.461 Base-Backbone interact. energy: 1.785 local terms energy: -85.008407 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -163.201306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.201306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.201306 (E_RNA) where: Base-Base interactions energy: -90.262 where: short stacking energy: -37.635 Base-Backbone interact. energy: -0.451 local terms energy: -72.488049 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -10.104 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: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -92.537544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.537544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.537544 (E_RNA) where: Base-Base interactions energy: -30.103 where: short stacking energy: -21.136 Base-Backbone interact. energy: -0.437 local terms energy: -61.997494 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -10.867 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -0.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -93.767106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.767106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.767106 (E_RNA) where: Base-Base interactions energy: -24.479 where: short stacking energy: -23.692 Base-Backbone interact. energy: -0.239 local terms energy: -69.049511 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -13.312 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: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -303.360908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.360908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.360908 (E_RNA) where: Base-Base interactions energy: -204.249 where: short stacking energy: -94.663 Base-Backbone interact. energy: -0.223 local terms energy: -98.888657 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -24.923 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: 6 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -265.349267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.349267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.349267 (E_RNA) where: Base-Base interactions energy: -173.027 where: short stacking energy: -82.596 Base-Backbone interact. energy: -0.373 local terms energy: -91.949456 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -17.476 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: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -252.738171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.738171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.738171 (E_RNA) where: Base-Base interactions energy: -162.676 where: short stacking energy: -69.506 Base-Backbone interact. energy: -3.041 local terms energy: -87.020462 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -15.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -257.655868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.655868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.655868 (E_RNA) where: Base-Base interactions energy: -162.305 where: short stacking energy: -69.480 Base-Backbone interact. energy: -0.401 local terms energy: -94.950375 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -161.235054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.235054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.235054 (E_RNA) where: Base-Base interactions energy: -78.352 where: short stacking energy: -41.719 Base-Backbone interact. energy: -0.196 local terms energy: -82.686771 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -14.884 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: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -167.931296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.931296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.931296 (E_RNA) where: Base-Base interactions energy: -99.919 where: short stacking energy: -48.464 Base-Backbone interact. energy: 1.133 local terms energy: -69.145997 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -105.641196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.641196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.641196 (E_RNA) where: Base-Base interactions energy: -31.561 where: short stacking energy: -29.332 Base-Backbone interact. energy: 0.177 local terms energy: -74.257533 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -83.025731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.025731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.025731 (E_RNA) where: Base-Base interactions energy: -33.211 where: short stacking energy: -19.040 Base-Backbone interact. energy: 2.668 local terms energy: -52.482047 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: 3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -296.181715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.181715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.181715 (E_RNA) where: Base-Base interactions energy: -195.034 where: short stacking energy: -81.117 Base-Backbone interact. energy: -0.223 local terms energy: -100.924945 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -20.708 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: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -290.849095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.849095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.849095 (E_RNA) where: Base-Base interactions energy: -193.095 where: short stacking energy: -92.424 Base-Backbone interact. energy: -0.173 local terms energy: -97.580984 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -257.262322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.262322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.262322 (E_RNA) where: Base-Base interactions energy: -166.823 where: short stacking energy: -74.877 Base-Backbone interact. energy: -0.168 local terms energy: -90.271280 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -248.255345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.255345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.255345 (E_RNA) where: Base-Base interactions energy: -163.173 where: short stacking energy: -74.248 Base-Backbone interact. energy: -0.415 local terms energy: -84.667508 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -158.953494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.953494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.953494 (E_RNA) where: Base-Base interactions energy: -88.743 where: short stacking energy: -44.860 Base-Backbone interact. energy: -0.273 local terms energy: -69.937566 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -6.510 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: 5 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -177.661147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.661147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.661147 (E_RNA) where: Base-Base interactions energy: -100.754 where: short stacking energy: -47.190 Base-Backbone interact. energy: -0.222 local terms energy: -76.684971 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -89.083336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.083336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.083336 (E_RNA) where: Base-Base interactions energy: -25.653 where: short stacking energy: -21.532 Base-Backbone interact. energy: -0.299 local terms energy: -63.131579 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: 4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -91.010532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.010532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.010532 (E_RNA) where: Base-Base interactions energy: -34.456 where: short stacking energy: -31.799 Base-Backbone interact. energy: -0.915 local terms energy: -55.639139 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -6.078 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -287.221530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.221530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.221530 (E_RNA) where: Base-Base interactions energy: -181.352 where: short stacking energy: -83.041 Base-Backbone interact. energy: -0.048 local terms energy: -105.821509 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -255.882950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.882950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.882950 (E_RNA) where: Base-Base interactions energy: -160.400 where: short stacking energy: -63.705 Base-Backbone interact. energy: -1.164 local terms energy: -94.319033 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -16.087 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: 8 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -281.952128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.952128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.952128 (E_RNA) where: Base-Base interactions energy: -181.943 where: short stacking energy: -81.225 Base-Backbone interact. energy: -0.353 local terms energy: -99.656245 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -245.593770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.593770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.593770 (E_RNA) where: Base-Base interactions energy: -152.381 where: short stacking energy: -66.456 Base-Backbone interact. energy: -0.213 local terms energy: -92.999695 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -160.092410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.092410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.092410 (E_RNA) where: Base-Base interactions energy: -86.265 where: short stacking energy: -47.437 Base-Backbone interact. energy: -0.164 local terms energy: -73.663288 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -176.193001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.193001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.193001 (E_RNA) where: Base-Base interactions energy: -101.978 where: short stacking energy: -52.941 Base-Backbone interact. energy: -0.402 local terms energy: -73.813098 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -9.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -96.955581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.955581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.955581 (E_RNA) where: Base-Base interactions energy: -35.294 where: short stacking energy: -26.149 Base-Backbone interact. energy: -0.402 local terms energy: -61.259581 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -10.147 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -85.679931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.679931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.679931 (E_RNA) where: Base-Base interactions energy: -29.372 where: short stacking energy: -21.071 Base-Backbone interact. energy: 1.687 local terms energy: -57.994328 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -13.230 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: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -291.098319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.098319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.098319 (E_RNA) where: Base-Base interactions energy: -193.607 where: short stacking energy: -87.678 Base-Backbone interact. energy: -1.049 local terms energy: -96.442386 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -22.575 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: 1 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -262.226467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.226467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.226467 (E_RNA) where: Base-Base interactions energy: -174.226 where: short stacking energy: -83.904 Base-Backbone interact. energy: -1.179 local terms energy: -86.821191 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -17.738 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: 8 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -265.836482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.836482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.836482 (E_RNA) where: Base-Base interactions energy: -176.254 where: short stacking energy: -78.746 Base-Backbone interact. energy: -0.398 local terms energy: -89.184632 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -12.947 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: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -237.373923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.373923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.373923 (E_RNA) where: Base-Base interactions energy: -156.272 where: short stacking energy: -62.300 Base-Backbone interact. energy: -0.062 local terms energy: -81.040005 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -15.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -178.650211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.650211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.650211 (E_RNA) where: Base-Base interactions energy: -99.658 where: short stacking energy: -54.621 Base-Backbone interact. energy: -0.595 local terms energy: -78.397012 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -9.068 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: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -148.985006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.985006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.985006 (E_RNA) where: Base-Base interactions energy: -75.178 where: short stacking energy: -43.052 Base-Backbone interact. energy: -0.927 local terms energy: -72.879748 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -11.151 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: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -103.939013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.939013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.939013 (E_RNA) where: Base-Base interactions energy: -39.921 where: short stacking energy: -30.998 Base-Backbone interact. energy: -0.357 local terms energy: -63.660423 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: 3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -98.435970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.435970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.435970 (E_RNA) where: Base-Base interactions energy: -25.820 where: short stacking energy: -25.480 Base-Backbone interact. energy: -0.426 local terms energy: -72.189958 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -11.383 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: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -288.104794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.104794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.104794 (E_RNA) where: Base-Base interactions energy: -195.662 where: short stacking energy: -93.642 Base-Backbone interact. energy: -0.011 local terms energy: -92.431826 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -10.046 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: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -284.349087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.349087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.349087 (E_RNA) where: Base-Base interactions energy: -178.541 where: short stacking energy: -81.077 Base-Backbone interact. energy: -0.147 local terms energy: -105.660702 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -17.506 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: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -249.296312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.296312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.296312 (E_RNA) where: Base-Base interactions energy: -163.214 where: short stacking energy: -71.246 Base-Backbone interact. energy: -0.086 local terms energy: -85.996574 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -15.300 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: 2 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -240.499407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.499407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.499407 (E_RNA) where: Base-Base interactions energy: -151.659 where: short stacking energy: -61.979 Base-Backbone interact. energy: 0.708 local terms energy: -89.548232 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -15.349 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: 409 Temperature: 1.157143 Total energy: -174.753479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.753479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.753479 (E_RNA) where: Base-Base interactions energy: -109.753 where: short stacking energy: -57.282 Base-Backbone interact. energy: -0.140 local terms energy: -64.860327 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -4.524 tors. eta vs tors. theta energy: -14.065 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: 4 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -115.621240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.621240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.621240 (E_RNA) where: Base-Base interactions energy: -49.557 where: short stacking energy: -39.396 Base-Backbone interact. energy: 2.157 local terms energy: -68.221214 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -4.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -134.300192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.300192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.300192 (E_RNA) where: Base-Base interactions energy: -76.391 where: short stacking energy: -38.374 Base-Backbone interact. energy: -0.255 local terms energy: -57.654391 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -9.719 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: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -81.720230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.720230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.720230 (E_RNA) where: Base-Base interactions energy: -26.771 where: short stacking energy: -21.745 Base-Backbone interact. energy: -0.868 local terms energy: -54.081570 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: 6.284 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: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -295.164769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.164769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.164769 (E_RNA) where: Base-Base interactions energy: -185.324 where: short stacking energy: -96.050 Base-Backbone interact. energy: -0.074 local terms energy: -109.766774 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -285.040892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.040892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.040892 (E_RNA) where: Base-Base interactions energy: -191.045 where: short stacking energy: -78.894 Base-Backbone interact. energy: 4.401 local terms energy: -98.397659 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -20.698 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: 2 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -253.413783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.413783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.413783 (E_RNA) where: Base-Base interactions energy: -173.862 where: short stacking energy: -73.294 Base-Backbone interact. energy: -0.162 local terms energy: -79.389692 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -17.798 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: 1 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -243.742767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.742767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.742767 (E_RNA) where: Base-Base interactions energy: -162.268 where: short stacking energy: -68.344 Base-Backbone interact. energy: -0.130 local terms energy: -81.344539 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -191.395803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.395803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.395803 (E_RNA) where: Base-Base interactions energy: -104.783 where: short stacking energy: -58.978 Base-Backbone interact. energy: -0.165 local terms energy: -86.446890 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -103.104477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.104477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.104477 (E_RNA) where: Base-Base interactions energy: -32.929 where: short stacking energy: -30.919 Base-Backbone interact. energy: -0.316 local terms energy: -69.859428 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -14.387 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: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -147.608986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.608986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.608986 (E_RNA) where: Base-Base interactions energy: -85.362 where: short stacking energy: -37.651 Base-Backbone interact. energy: -0.039 local terms energy: -62.207339 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -80.360912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.360912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.360912 (E_RNA) where: Base-Base interactions energy: -22.820 where: short stacking energy: -22.820 Base-Backbone interact. energy: -0.566 local terms energy: -56.975256 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: 2.535 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: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -288.280120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.280120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.280120 (E_RNA) where: Base-Base interactions energy: -181.499 where: short stacking energy: -89.069 Base-Backbone interact. energy: -0.032 local terms energy: -106.748726 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -275.622244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.622244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.622244 (E_RNA) where: Base-Base interactions energy: -185.935 where: short stacking energy: -75.792 Base-Backbone interact. energy: -0.612 local terms energy: -89.074645 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -278.283996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.283996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.283996 (E_RNA) where: Base-Base interactions energy: -182.677 where: short stacking energy: -78.903 Base-Backbone interact. energy: -0.149 local terms energy: -95.457461 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -242.263880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.263880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.263880 (E_RNA) where: Base-Base interactions energy: -158.797 where: short stacking energy: -72.008 Base-Backbone interact. energy: 0.168 local terms energy: -83.634860 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -14.288 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: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -183.794957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.794957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.794957 (E_RNA) where: Base-Base interactions energy: -113.356 where: short stacking energy: -46.860 Base-Backbone interact. energy: -0.086 local terms energy: -70.353039 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -155.588175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.588175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.588175 (E_RNA) where: Base-Base interactions energy: -80.567 where: short stacking energy: -42.919 Base-Backbone interact. energy: 1.702 local terms energy: -76.723112 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -1.979 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: 4 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -96.234180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.234180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.234180 (E_RNA) where: Base-Base interactions energy: -28.726 where: short stacking energy: -27.948 Base-Backbone interact. energy: -0.129 local terms energy: -67.378246 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -90.647227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.647227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.647227 (E_RNA) where: Base-Base interactions energy: -26.166 where: short stacking energy: -26.166 Base-Backbone interact. energy: 1.933 local terms energy: -66.413816 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: 4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -277.355998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.355998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.355998 (E_RNA) where: Base-Base interactions energy: -189.311 where: short stacking energy: -82.362 Base-Backbone interact. energy: -0.224 local terms energy: -87.820492 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -18.858 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: 6 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -250.609066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.609066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.609066 (E_RNA) where: Base-Base interactions energy: -163.168 where: short stacking energy: -75.697 Base-Backbone interact. energy: -0.113 local terms energy: -87.328793 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -259.991529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.991529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.991529 (E_RNA) where: Base-Base interactions energy: -173.025 where: short stacking energy: -80.515 Base-Backbone interact. energy: -0.512 local terms energy: -86.454926 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -17.501 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: 412 Temperature: 1.092857 Total energy: -281.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.908136 (E_RNA) where: Base-Base interactions energy: -187.092 where: short stacking energy: -80.667 Base-Backbone interact. energy: -0.282 local terms energy: -94.535114 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -214.424633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.424633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.424633 (E_RNA) where: Base-Base interactions energy: -122.855 where: short stacking energy: -65.136 Base-Backbone interact. energy: 0.866 local terms energy: -92.435423 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -147.714082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.714082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.714082 (E_RNA) where: Base-Base interactions energy: -80.547 where: short stacking energy: -41.906 Base-Backbone interact. energy: 0.434 local terms energy: -67.601357 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -100.372884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.372884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.372884 (E_RNA) where: Base-Base interactions energy: -36.048 where: short stacking energy: -25.193 Base-Backbone interact. energy: -0.555 local terms energy: -63.769331 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: 1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -84.650050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.650050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.650050 (E_RNA) where: Base-Base interactions energy: -23.548 where: short stacking energy: -22.338 Base-Backbone interact. energy: -0.216 local terms energy: -60.886856 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: 6.388 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: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -288.458906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.458906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.458906 (E_RNA) where: Base-Base interactions energy: -187.340 where: short stacking energy: -77.692 Base-Backbone interact. energy: -1.380 local terms energy: -99.738336 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -258.243183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.243183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.243183 (E_RNA) where: Base-Base interactions energy: -156.864 where: short stacking energy: -75.524 Base-Backbone interact. energy: -0.180 local terms energy: -101.198881 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -262.250184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.250184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.250184 (E_RNA) where: Base-Base interactions energy: -170.052 where: short stacking energy: -82.797 Base-Backbone interact. energy: -0.089 local terms energy: -92.108906 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -18.983 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: 8 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -278.871327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.871327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.871327 (E_RNA) where: Base-Base interactions energy: -183.529 where: short stacking energy: -84.387 Base-Backbone interact. energy: 0.498 local terms energy: -95.840183 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -23.334 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: 5 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -197.373506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.373506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.373506 (E_RNA) where: Base-Base interactions energy: -129.408 where: short stacking energy: -58.745 Base-Backbone interact. energy: -0.199 local terms energy: -67.766754 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -106.619232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.619232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.619232 (E_RNA) where: Base-Base interactions energy: -51.852 where: short stacking energy: -18.698 Base-Backbone interact. energy: -0.557 local terms energy: -54.210012 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: 8.271 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: 7 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -141.726796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.726796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.726796 (E_RNA) where: Base-Base interactions energy: -70.906 where: short stacking energy: -32.802 Base-Backbone interact. energy: -0.401 local terms energy: -70.419874 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -86.706225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.706225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.706225 (E_RNA) where: Base-Base interactions energy: -16.907 where: short stacking energy: -16.907 Base-Backbone interact. energy: 2.471 local terms energy: -72.270170 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -17.078 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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -291.008284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.008284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.008284 (E_RNA) where: Base-Base interactions energy: -190.431 where: short stacking energy: -90.693 Base-Backbone interact. energy: -0.125 local terms energy: -100.452813 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -13.003 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: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -255.162886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.162886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.162886 (E_RNA) where: Base-Base interactions energy: -158.079 where: short stacking energy: -67.392 Base-Backbone interact. energy: -0.231 local terms energy: -96.852864 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -17.609 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: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -286.720799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.720799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.720799 (E_RNA) where: Base-Base interactions energy: -188.746 where: short stacking energy: -87.549 Base-Backbone interact. energy: -0.878 local terms energy: -97.096704 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -265.274249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.274249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.274249 (E_RNA) where: Base-Base interactions energy: -174.019 where: short stacking energy: -75.634 Base-Backbone interact. energy: -0.247 local terms energy: -91.008305 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -188.408828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.408828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.408828 (E_RNA) where: Base-Base interactions energy: -109.150 where: short stacking energy: -56.502 Base-Backbone interact. energy: -0.163 local terms energy: -79.095767 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -104.169764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.169764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.169764 (E_RNA) where: Base-Base interactions energy: -42.469 where: short stacking energy: -30.338 Base-Backbone interact. energy: 0.316 local terms energy: -62.016529 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -9.927 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -145.236679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.236679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.236679 (E_RNA) where: Base-Base interactions energy: -76.529 where: short stacking energy: -33.728 Base-Backbone interact. energy: -0.368 local terms energy: -68.339313 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -7.490 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: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -95.709645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.709645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.709645 (E_RNA) where: Base-Base interactions energy: -36.590 where: short stacking energy: -36.590 Base-Backbone interact. energy: -0.173 local terms energy: -58.946550 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -303.093981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.093981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.093981 (E_RNA) where: Base-Base interactions energy: -198.628 where: short stacking energy: -93.353 Base-Backbone interact. energy: -1.501 local terms energy: -102.965055 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -280.881936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.881936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.881936 (E_RNA) where: Base-Base interactions energy: -186.851 where: short stacking energy: -81.648 Base-Backbone interact. energy: 0.481 local terms energy: -94.512117 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -20.917 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: 6 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -258.104437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.104437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.104437 (E_RNA) where: Base-Base interactions energy: -162.626 where: short stacking energy: -76.385 Base-Backbone interact. energy: -0.012 local terms energy: -95.466044 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -260.125726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.125726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.125726 (E_RNA) where: Base-Base interactions energy: -161.834 where: short stacking energy: -72.393 Base-Backbone interact. energy: -0.643 local terms energy: -97.648055 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -19.378 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: 5 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -206.546622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.546622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.546622 (E_RNA) where: Base-Base interactions energy: -125.791 where: short stacking energy: -64.180 Base-Backbone interact. energy: -0.066 local terms energy: -80.688821 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -12.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -154.408398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.408398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.408398 (E_RNA) where: Base-Base interactions energy: -84.845 where: short stacking energy: -46.762 Base-Backbone interact. energy: -0.238 local terms energy: -69.324817 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -15.469 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: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -76.450620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.450620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.450620 (E_RNA) where: Base-Base interactions energy: -21.735 where: short stacking energy: -22.535 Base-Backbone interact. energy: -0.968 local terms energy: -53.746998 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -10.834 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: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -90.708131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.708131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.708131 (E_RNA) where: Base-Base interactions energy: -35.325 where: short stacking energy: -21.387 Base-Backbone interact. energy: 5.907 local terms energy: -61.289679 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: 0.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -297.062578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.062578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.062578 (E_RNA) where: Base-Base interactions energy: -196.916 where: short stacking energy: -91.139 Base-Backbone interact. energy: -0.413 local terms energy: -99.733089 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -25.976 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: 2 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -272.217159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.217159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.217159 (E_RNA) where: Base-Base interactions energy: -179.277 where: short stacking energy: -72.880 Base-Backbone interact. energy: 0.650 local terms energy: -93.590201 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -262.212584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.212584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.212584 (E_RNA) where: Base-Base interactions energy: -170.577 where: short stacking energy: -73.207 Base-Backbone interact. energy: -0.388 local terms energy: -91.248148 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -247.229051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.229051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.229051 (E_RNA) where: Base-Base interactions energy: -164.926 where: short stacking energy: -77.643 Base-Backbone interact. energy: -0.024 local terms energy: -82.278587 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -158.615162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.615162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.615162 (E_RNA) where: Base-Base interactions energy: -90.973 where: short stacking energy: -37.867 Base-Backbone interact. energy: -0.096 local terms energy: -67.546173 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -183.159578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.159578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.159578 (E_RNA) where: Base-Base interactions energy: -104.102 where: short stacking energy: -48.841 Base-Backbone interact. energy: -0.127 local terms energy: -78.930851 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -11.550 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -8.436 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: 3 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -103.043088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.043088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.043088 (E_RNA) where: Base-Base interactions energy: -44.669 where: short stacking energy: -39.674 Base-Backbone interact. energy: -0.567 local terms energy: -57.807220 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -9.938 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -14.036 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: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -92.280277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.280277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.280277 (E_RNA) where: Base-Base interactions energy: -34.011 where: short stacking energy: -24.439 Base-Backbone interact. energy: -0.331 local terms energy: -57.938565 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: 4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -296.443989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.443989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.443989 (E_RNA) where: Base-Base interactions energy: -199.339 where: short stacking energy: -100.037 Base-Backbone interact. energy: -0.246 local terms energy: -96.859488 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -275.463184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.463184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.463184 (E_RNA) where: Base-Base interactions energy: -174.998 where: short stacking energy: -84.426 Base-Backbone interact. energy: 1.119 local terms energy: -101.584157 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -10.424 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: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -270.069156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.069156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.069156 (E_RNA) where: Base-Base interactions energy: -180.636 where: short stacking energy: -75.642 Base-Backbone interact. energy: -0.762 local terms energy: -88.671195 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -18.391 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: 6 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -245.252578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.252578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.252578 (E_RNA) where: Base-Base interactions energy: -148.869 where: short stacking energy: -69.665 Base-Backbone interact. energy: -0.196 local terms energy: -96.187699 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -157.260063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.260063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.260063 (E_RNA) where: Base-Base interactions energy: -86.167 where: short stacking energy: -48.007 Base-Backbone interact. energy: 0.544 local terms energy: -71.636948 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -12.265 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: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -174.598232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.598232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.598232 (E_RNA) where: Base-Base interactions energy: -98.541 where: short stacking energy: -49.842 Base-Backbone interact. energy: -0.265 local terms energy: -75.792547 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -8.590 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: 3 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -79.274931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.274931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.274931 (E_RNA) where: Base-Base interactions energy: -26.399 where: short stacking energy: -25.696 Base-Backbone interact. energy: 1.612 local terms energy: -54.488014 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: 2.577 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: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -99.853242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.853242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.853242 (E_RNA) where: Base-Base interactions energy: -47.361 where: short stacking energy: -28.569 Base-Backbone interact. energy: -0.315 local terms energy: -52.177485 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: 7.742 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: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -298.034175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.034175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.034175 (E_RNA) where: Base-Base interactions energy: -195.011 where: short stacking energy: -96.932 Base-Backbone interact. energy: -0.132 local terms energy: -102.891495 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -281.493688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.493688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.493688 (E_RNA) where: Base-Base interactions energy: -185.600 where: short stacking energy: -83.071 Base-Backbone interact. energy: -0.087 local terms energy: -95.806530 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -269.847499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.847499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.847499 (E_RNA) where: Base-Base interactions energy: -175.242 where: short stacking energy: -71.896 Base-Backbone interact. energy: -0.479 local terms energy: -94.126858 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -238.918830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.918830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.918830 (E_RNA) where: Base-Base interactions energy: -155.539 where: short stacking energy: -73.816 Base-Backbone interact. energy: 1.763 local terms energy: -85.142414 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -15.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -173.973538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.973538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.973538 (E_RNA) where: Base-Base interactions energy: -96.331 where: short stacking energy: -47.464 Base-Backbone interact. energy: 0.312 local terms energy: -77.954280 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -10.411 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: 7 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -145.977410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.977410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.977410 (E_RNA) where: Base-Base interactions energy: -83.500 where: short stacking energy: -37.693 Base-Backbone interact. energy: -0.304 local terms energy: -62.172993 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -2.909 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: 4 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -94.370261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.370261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.370261 (E_RNA) where: Base-Base interactions energy: -37.281 where: short stacking energy: -32.880 Base-Backbone interact. energy: 0.127 local terms energy: -57.216159 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -0.404 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: 418 Temperature: 1.350000 Total energy: -83.453697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.453697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.453697 (E_RNA) where: Base-Base interactions energy: -21.133 where: short stacking energy: -21.133 Base-Backbone interact. energy: -0.109 local terms energy: -62.212171 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -291.730176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.730176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.730176 (E_RNA) where: Base-Base interactions energy: -196.334 where: short stacking energy: -92.712 Base-Backbone interact. energy: -0.407 local terms energy: -94.988743 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -24.726 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: 2 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -280.367416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.367416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.367416 (E_RNA) where: Base-Base interactions energy: -185.222 where: short stacking energy: -77.106 Base-Backbone interact. energy: -0.115 local terms energy: -95.030692 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -23.744 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: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -288.435313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.435313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.435313 (E_RNA) where: Base-Base interactions energy: -189.719 where: short stacking energy: -78.290 Base-Backbone interact. energy: -0.076 local terms energy: -98.639617 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -22.953 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: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -233.393762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.393762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.393762 (E_RNA) where: Base-Base interactions energy: -143.135 where: short stacking energy: -64.250 Base-Backbone interact. energy: -0.208 local terms energy: -90.050844 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -15.588 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: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -173.885297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.885297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.885297 (E_RNA) where: Base-Base interactions energy: -91.340 where: short stacking energy: -42.672 Base-Backbone interact. energy: -0.096 local terms energy: -82.449495 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -9.563 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: 7 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -141.927252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.927252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.927252 (E_RNA) where: Base-Base interactions energy: -87.279 where: short stacking energy: -35.230 Base-Backbone interact. energy: 1.078 local terms energy: -55.726871 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -6.416 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: 0.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -95.970027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.970027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.970027 (E_RNA) where: Base-Base interactions energy: -29.353 where: short stacking energy: -26.479 Base-Backbone interact. energy: 0.947 local terms energy: -67.563342 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: 0.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -74.451443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.451443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.451443 (E_RNA) where: Base-Base interactions energy: -13.747 where: short stacking energy: -13.747 Base-Backbone interact. energy: -0.204 local terms energy: -60.500192 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: 7.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -303.207063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.207063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.207063 (E_RNA) where: Base-Base interactions energy: -197.880 where: short stacking energy: -91.965 Base-Backbone interact. energy: -0.293 local terms energy: -105.033897 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -267.979007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.979007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.979007 (E_RNA) where: Base-Base interactions energy: -176.993 where: short stacking energy: -77.424 Base-Backbone interact. energy: -0.039 local terms energy: -90.947893 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -11.991 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: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -275.282180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.282180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.282180 (E_RNA) where: Base-Base interactions energy: -187.912 where: short stacking energy: -82.018 Base-Backbone interact. energy: -0.125 local terms energy: -87.244777 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -253.098261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.098261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.098261 (E_RNA) where: Base-Base interactions energy: -156.182 where: short stacking energy: -78.817 Base-Backbone interact. energy: 1.401 local terms energy: -98.317334 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -176.789771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.789771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.789771 (E_RNA) where: Base-Base interactions energy: -108.646 where: short stacking energy: -53.306 Base-Backbone interact. energy: -0.131 local terms energy: -68.012447 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -10.033 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -12.144 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: 420 Temperature: 1.221429 Total energy: -152.132948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.132948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.132948 (E_RNA) where: Base-Base interactions energy: -81.889 where: short stacking energy: -41.571 Base-Backbone interact. energy: -0.725 local terms energy: -69.518568 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: 0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -87.008750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.008750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.008750 (E_RNA) where: Base-Base interactions energy: -16.963 where: short stacking energy: -16.963 Base-Backbone interact. energy: -0.389 local terms energy: -69.657082 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: 7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -94.149949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.149949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.149949 (E_RNA) where: Base-Base interactions energy: -27.947 where: short stacking energy: -22.900 Base-Backbone interact. energy: -0.396 local terms energy: -65.806948 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: 7.115 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: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -300.943400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.943400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.943400 (E_RNA) where: Base-Base interactions energy: -195.595 where: short stacking energy: -89.134 Base-Backbone interact. energy: -0.469 local terms energy: -104.879578 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -281.807116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.807116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.807116 (E_RNA) where: Base-Base interactions energy: -178.572 where: short stacking energy: -78.888 Base-Backbone interact. energy: -0.214 local terms energy: -103.021302 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -268.946702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.946702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.946702 (E_RNA) where: Base-Base interactions energy: -172.303 where: short stacking energy: -81.455 Base-Backbone interact. energy: 0.567 local terms energy: -97.210762 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -24.287 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: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -255.898026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.898026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.898026 (E_RNA) where: Base-Base interactions energy: -165.555 where: short stacking energy: -80.645 Base-Backbone interact. energy: -0.032 local terms energy: -90.311502 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -166.588631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.588631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.588631 (E_RNA) where: Base-Base interactions energy: -94.681 where: short stacking energy: -56.398 Base-Backbone interact. energy: 2.403 local terms energy: -74.310586 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -10.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -157.618500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.618500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.618500 (E_RNA) where: Base-Base interactions energy: -86.315 where: short stacking energy: -44.270 Base-Backbone interact. energy: 0.446 local terms energy: -71.749267 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -96.522582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.522582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.522582 (E_RNA) where: Base-Base interactions energy: -25.022 where: short stacking energy: -23.295 Base-Backbone interact. energy: -0.414 local terms energy: -71.087357 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: 1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -97.893105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.893105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.893105 (E_RNA) where: Base-Base interactions energy: -36.243 where: short stacking energy: -32.663 Base-Backbone interact. energy: -0.126 local terms energy: -61.523550 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: 1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -278.539198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.539198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.539198 (E_RNA) where: Base-Base interactions energy: -175.856 where: short stacking energy: -69.162 Base-Backbone interact. energy: -0.309 local terms energy: -102.374196 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -296.707083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.707083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.707083 (E_RNA) where: Base-Base interactions energy: -206.988 where: short stacking energy: -95.533 Base-Backbone interact. energy: -0.400 local terms energy: -89.319026 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -271.895647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.895647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.895647 (E_RNA) where: Base-Base interactions energy: -168.364 where: short stacking energy: -79.643 Base-Backbone interact. energy: -1.531 local terms energy: -102.000560 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -233.778628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.778628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.778628 (E_RNA) where: Base-Base interactions energy: -154.504 where: short stacking energy: -70.234 Base-Backbone interact. energy: -0.101 local terms energy: -79.173684 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -15.694 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: 422 Temperature: 1.157143 Total energy: -161.075592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.075592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.075592 (E_RNA) where: Base-Base interactions energy: -87.419 where: short stacking energy: -44.584 Base-Backbone interact. energy: -0.066 local terms energy: -73.590718 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -154.350301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.350301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.350301 (E_RNA) where: Base-Base interactions energy: -84.070 where: short stacking energy: -42.726 Base-Backbone interact. energy: -0.098 local terms energy: -70.182148 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -98.758746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.758746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.758746 (E_RNA) where: Base-Base interactions energy: -35.106 where: short stacking energy: -25.351 Base-Backbone interact. energy: -0.247 local terms energy: -63.405109 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -2.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -92.454703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.454703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.454703 (E_RNA) where: Base-Base interactions energy: -37.268 where: short stacking energy: -25.284 Base-Backbone interact. energy: -0.340 local terms energy: -54.846736 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: 3.747 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: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -281.077813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.077813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.077813 (E_RNA) where: Base-Base interactions energy: -177.123 where: short stacking energy: -76.883 Base-Backbone interact. energy: 0.506 local terms energy: -104.459986 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -14.573 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: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -295.483527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.483527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.483527 (E_RNA) where: Base-Base interactions energy: -203.265 where: short stacking energy: -91.240 Base-Backbone interact. energy: -0.612 local terms energy: -91.606323 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -9.735 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: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -276.268408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.268408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.268408 (E_RNA) where: Base-Base interactions energy: -178.560 where: short stacking energy: -88.193 Base-Backbone interact. energy: -1.032 local terms energy: -96.676336 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -236.366811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.366811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.366811 (E_RNA) where: Base-Base interactions energy: -153.974 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.055 local terms energy: -82.338118 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -162.220907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.220907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.220907 (E_RNA) where: Base-Base interactions energy: -82.844 where: short stacking energy: -42.030 Base-Backbone interact. energy: -0.373 local terms energy: -79.003835 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -14.223 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: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -140.774531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.774531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.774531 (E_RNA) where: Base-Base interactions energy: -81.305 where: short stacking energy: -37.013 Base-Backbone interact. energy: -0.235 local terms energy: -59.234746 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -2.412 tors. eta vs tors. theta energy: -1.975 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: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -92.065660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.065660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.065660 (E_RNA) where: Base-Base interactions energy: -34.881 where: short stacking energy: -21.381 Base-Backbone interact. energy: -0.527 local terms energy: -56.658250 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: 6.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -95.290201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.290201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.290201 (E_RNA) where: Base-Base interactions energy: -34.446 where: short stacking energy: -34.446 Base-Backbone interact. energy: -0.403 local terms energy: -60.440731 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: 1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -288.267112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.267112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.267112 (E_RNA) where: Base-Base interactions energy: -188.460 where: short stacking energy: -86.872 Base-Backbone interact. energy: -0.222 local terms energy: -99.585273 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -13.555 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: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -273.025751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.025751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.025751 (E_RNA) where: Base-Base interactions energy: -179.437 where: short stacking energy: -78.682 Base-Backbone interact. energy: 1.547 local terms energy: -95.135959 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -20.297 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: 6 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -246.299137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.299137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.299137 (E_RNA) where: Base-Base interactions energy: -156.836 where: short stacking energy: -80.763 Base-Backbone interact. energy: -0.161 local terms energy: -89.301441 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -264.007208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.007208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.007208 (E_RNA) where: Base-Base interactions energy: -165.256 where: short stacking energy: -80.713 Base-Backbone interact. energy: -0.370 local terms energy: -98.381167 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -175.452483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.452483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.452483 (E_RNA) where: Base-Base interactions energy: -106.992 where: short stacking energy: -49.905 Base-Backbone interact. energy: -0.188 local terms energy: -68.272335 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -155.119539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.119539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.119539 (E_RNA) where: Base-Base interactions energy: -88.646 where: short stacking energy: -48.741 Base-Backbone interact. energy: -0.243 local terms energy: -66.230094 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -114.958430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.958430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.958430 (E_RNA) where: Base-Base interactions energy: -40.708 where: short stacking energy: -38.961 Base-Backbone interact. energy: 1.129 local terms energy: -75.379308 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -9.728 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: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -85.761743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.761743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.761743 (E_RNA) where: Base-Base interactions energy: -41.402 where: short stacking energy: -15.927 Base-Backbone interact. energy: -0.883 local terms energy: -43.476741 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: 11.254 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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -298.164661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.164661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.164661 (E_RNA) where: Base-Base interactions energy: -198.767 where: short stacking energy: -90.875 Base-Backbone interact. energy: -0.236 local terms energy: -99.161364 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -25.789 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: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -278.086411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.086411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.086411 (E_RNA) where: Base-Base interactions energy: -179.202 where: short stacking energy: -77.532 Base-Backbone interact. energy: -0.556 local terms energy: -98.328535 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -18.175 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: 6 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -249.338082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.338082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.338082 (E_RNA) where: Base-Base interactions energy: -160.576 where: short stacking energy: -83.309 Base-Backbone interact. energy: -0.037 local terms energy: -88.724979 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -257.285869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.285869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.285869 (E_RNA) where: Base-Base interactions energy: -166.531 where: short stacking energy: -77.342 Base-Backbone interact. energy: -0.209 local terms energy: -90.546557 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -151.393111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.393111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.393111 (E_RNA) where: Base-Base interactions energy: -79.605 where: short stacking energy: -40.936 Base-Backbone interact. energy: -0.380 local terms energy: -71.407837 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -11.373 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: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -162.471162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.471162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.471162 (E_RNA) where: Base-Base interactions energy: -86.681 where: short stacking energy: -44.038 Base-Backbone interact. energy: -0.142 local terms energy: -75.648752 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -106.336574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.336574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.336574 (E_RNA) where: Base-Base interactions energy: -42.576 where: short stacking energy: -31.645 Base-Backbone interact. energy: -0.214 local terms energy: -63.547001 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -11.391 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -84.029286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.029286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.029286 (E_RNA) where: Base-Base interactions energy: -27.975 where: short stacking energy: -22.158 Base-Backbone interact. energy: -0.123 local terms energy: -55.930368 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -1.376 tors. eta vs tors. theta energy: 0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -296.414836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.414836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.414836 (E_RNA) where: Base-Base interactions energy: -190.508 where: short stacking energy: -85.434 Base-Backbone interact. energy: -0.179 local terms energy: -105.727982 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -261.037061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.037061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.037061 (E_RNA) where: Base-Base interactions energy: -162.175 where: short stacking energy: -75.876 Base-Backbone interact. energy: -0.130 local terms energy: -98.731755 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -258.513042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.513042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.513042 (E_RNA) where: Base-Base interactions energy: -159.059 where: short stacking energy: -79.110 Base-Backbone interact. energy: -0.871 local terms energy: -98.583056 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -241.200114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.200114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.200114 (E_RNA) where: Base-Base interactions energy: -147.315 where: short stacking energy: -67.545 Base-Backbone interact. energy: 0.555 local terms energy: -94.439979 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -173.029975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.029975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.029975 (E_RNA) where: Base-Base interactions energy: -95.287 where: short stacking energy: -51.213 Base-Backbone interact. energy: -0.155 local terms energy: -77.587371 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -12.008 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: 5 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -151.705998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.705998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.705998 (E_RNA) where: Base-Base interactions energy: -83.052 where: short stacking energy: -48.820 Base-Backbone interact. energy: -0.222 local terms energy: -68.432327 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -84.372024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.372024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.372024 (E_RNA) where: Base-Base interactions energy: -24.429 where: short stacking energy: -18.308 Base-Backbone interact. energy: -0.421 local terms energy: -59.522073 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: 4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -88.250009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.250009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.250009 (E_RNA) where: Base-Base interactions energy: -26.513 where: short stacking energy: -24.922 Base-Backbone interact. energy: -0.104 local terms energy: -61.632541 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -292.218085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.218085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.218085 (E_RNA) where: Base-Base interactions energy: -197.158 where: short stacking energy: -90.114 Base-Backbone interact. energy: -0.166 local terms energy: -94.894031 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -29.272 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: 1 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -251.090520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.090520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.090520 (E_RNA) where: Base-Base interactions energy: -162.988 where: short stacking energy: -76.857 Base-Backbone interact. energy: -0.282 local terms energy: -87.820331 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -10.312 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: 2 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -264.250714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.250714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.250714 (E_RNA) where: Base-Base interactions energy: -166.455 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.248 local terms energy: -97.548245 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -217.620650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.620650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.620650 (E_RNA) where: Base-Base interactions energy: -128.334 where: short stacking energy: -63.829 Base-Backbone interact. energy: -0.287 local terms energy: -88.999574 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -164.016216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.016216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.016216 (E_RNA) where: Base-Base interactions energy: -93.536 where: short stacking energy: -50.821 Base-Backbone interact. energy: 0.187 local terms energy: -70.667204 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -11.645 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -134.692493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.692493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.692493 (E_RNA) where: Base-Base interactions energy: -66.727 where: short stacking energy: -34.846 Base-Backbone interact. energy: -0.752 local terms energy: -67.213034 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -0.127 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: 3 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -87.980891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.980891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.980891 (E_RNA) where: Base-Base interactions energy: -27.506 where: short stacking energy: -24.986 Base-Backbone interact. energy: -0.701 local terms energy: -59.773646 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -9.544 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: 3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -95.255561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.255561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.255561 (E_RNA) where: Base-Base interactions energy: -30.295 where: short stacking energy: -30.295 Base-Backbone interact. energy: 1.551 local terms energy: -66.511478 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -10.140 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -4.461 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: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -291.547921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.547921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.547921 (E_RNA) where: Base-Base interactions energy: -196.330 where: short stacking energy: -87.687 Base-Backbone interact. energy: 0.092 local terms energy: -95.309281 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -22.944 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: 1 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -251.346904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.346904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.346904 (E_RNA) where: Base-Base interactions energy: -155.000 where: short stacking energy: -79.999 Base-Backbone interact. energy: -0.121 local terms energy: -96.225194 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -260.731689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.731689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.731689 (E_RNA) where: Base-Base interactions energy: -185.357 where: short stacking energy: -74.430 Base-Backbone interact. energy: -0.018 local terms energy: -75.356320 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: 0.979 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -200.649517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.649517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.649517 (E_RNA) where: Base-Base interactions energy: -130.622 where: short stacking energy: -60.029 Base-Backbone interact. energy: -0.310 local terms energy: -69.717736 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -172.102896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.102896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.102896 (E_RNA) where: Base-Base interactions energy: -96.456 where: short stacking energy: -54.359 Base-Backbone interact. energy: -0.145 local terms energy: -75.502210 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -11.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -148.603729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.603729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.603729 (E_RNA) where: Base-Base interactions energy: -71.016 where: short stacking energy: -44.654 Base-Backbone interact. energy: -0.421 local terms energy: -77.166964 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -96.684812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.684812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.684812 (E_RNA) where: Base-Base interactions energy: -30.526 where: short stacking energy: -29.234 Base-Backbone interact. energy: -0.335 local terms energy: -65.823923 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -11.498 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: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -106.370215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.370215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.370215 (E_RNA) where: Base-Base interactions energy: -30.747 where: short stacking energy: -26.693 Base-Backbone interact. energy: -0.041 local terms energy: -75.581535 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -5.406 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: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -293.753682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.753682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.753682 (E_RNA) where: Base-Base interactions energy: -201.710 where: short stacking energy: -89.427 Base-Backbone interact. energy: 0.538 local terms energy: -92.582600 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -12.655 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: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -271.876105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.876105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.876105 (E_RNA) where: Base-Base interactions energy: -186.118 where: short stacking energy: -83.290 Base-Backbone interact. energy: -0.016 local terms energy: -85.742187 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -20.220 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: 1 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -255.678532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.678532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.678532 (E_RNA) where: Base-Base interactions energy: -162.470 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.054 local terms energy: -93.154853 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -20.713 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: 7 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -172.390358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.390358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.390358 (E_RNA) where: Base-Base interactions energy: -98.506 where: short stacking energy: -55.202 Base-Backbone interact. energy: -0.325 local terms energy: -73.558791 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -7.032 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: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -204.527662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.527662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.527662 (E_RNA) where: Base-Base interactions energy: -126.126 where: short stacking energy: -53.614 Base-Backbone interact. energy: -0.464 local terms energy: -77.937453 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -13.178 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: 5 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -133.631325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.631325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.631325 (E_RNA) where: Base-Base interactions energy: -60.684 where: short stacking energy: -31.736 Base-Backbone interact. energy: -0.136 local terms energy: -72.810440 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -97.082816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.082816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.082816 (E_RNA) where: Base-Base interactions energy: -34.163 where: short stacking energy: -34.163 Base-Backbone interact. energy: -0.115 local terms energy: -62.804634 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -79.834468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.834468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.834468 (E_RNA) where: Base-Base interactions energy: -26.808 where: short stacking energy: -22.451 Base-Backbone interact. energy: 0.870 local terms energy: -53.896058 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -7.837 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: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -265.299100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.299100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.299100 (E_RNA) where: Base-Base interactions energy: -179.036 where: short stacking energy: -77.598 Base-Backbone interact. energy: -0.150 local terms energy: -86.113399 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -284.253199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.253199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.253199 (E_RNA) where: Base-Base interactions energy: -179.273 where: short stacking energy: -73.830 Base-Backbone interact. energy: -0.253 local terms energy: -104.727445 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -14.866 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: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -201.493237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.493237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.493237 (E_RNA) where: Base-Base interactions energy: -116.971 where: short stacking energy: -64.749 Base-Backbone interact. energy: -0.036 local terms energy: -84.486162 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -229.692673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.692673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.692673 (E_RNA) where: Base-Base interactions energy: -144.358 where: short stacking energy: -59.678 Base-Backbone interact. energy: 3.320 local terms energy: -88.654938 where: bonds (distance) C4'-P energy: -10.055 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -190.671553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.671553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.671553 (E_RNA) where: Base-Base interactions energy: -110.903 where: short stacking energy: -49.114 Base-Backbone interact. energy: -0.089 local terms energy: -79.679508 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -7.284 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: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -140.029988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.029988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.029988 (E_RNA) where: Base-Base interactions energy: -83.012 where: short stacking energy: -44.662 Base-Backbone interact. energy: -0.133 local terms energy: -56.885259 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -4.074 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: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -86.384956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.384956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.384956 (E_RNA) where: Base-Base interactions energy: -34.700 where: short stacking energy: -21.473 Base-Backbone interact. energy: -0.085 local terms energy: -51.599359 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: -14.948 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: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -88.602886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.602886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.602886 (E_RNA) where: Base-Base interactions energy: -36.213 where: short stacking energy: -32.282 Base-Backbone interact. energy: 0.328 local terms energy: -52.718301 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -7.464 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: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -266.106397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.106397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.106397 (E_RNA) where: Base-Base interactions energy: -177.341 where: short stacking energy: -76.344 Base-Backbone interact. energy: -0.037 local terms energy: -88.727905 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -282.562942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.562942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.562942 (E_RNA) where: Base-Base interactions energy: -186.395 where: short stacking energy: -81.471 Base-Backbone interact. energy: -0.351 local terms energy: -95.816885 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -11.759 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: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -209.116887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.116887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.116887 (E_RNA) where: Base-Base interactions energy: -114.284 where: short stacking energy: -63.641 Base-Backbone interact. energy: 1.714 local terms energy: -96.547224 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -18.302 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: 1 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -243.472509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.472509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.472509 (E_RNA) where: Base-Base interactions energy: -151.944 where: short stacking energy: -69.573 Base-Backbone interact. energy: -0.052 local terms energy: -91.476006 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -21.451 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: 6 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -192.545069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.545069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.545069 (E_RNA) where: Base-Base interactions energy: -108.054 where: short stacking energy: -45.156 Base-Backbone interact. energy: -0.669 local terms energy: -83.821552 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -102.549837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.549837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.549837 (E_RNA) where: Base-Base interactions energy: -46.492 where: short stacking energy: -46.492 Base-Backbone interact. energy: 0.269 local terms energy: -56.327111 where: bonds (distance) C4'-P energy: -9.794 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -6.310 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: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -134.743331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.743331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.743331 (E_RNA) where: Base-Base interactions energy: -66.013 where: short stacking energy: -32.954 Base-Backbone interact. energy: -0.261 local terms energy: -68.468809 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -5.210 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: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -105.151225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.151225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.151225 (E_RNA) where: Base-Base interactions energy: -38.363 where: short stacking energy: -28.771 Base-Backbone interact. energy: -0.193 local terms energy: -66.594995 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -282.145345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.145345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.145345 (E_RNA) where: Base-Base interactions energy: -180.120 where: short stacking energy: -77.440 Base-Backbone interact. energy: -0.185 local terms energy: -101.840416 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -263.540925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.540925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.540925 (E_RNA) where: Base-Base interactions energy: -174.811 where: short stacking energy: -73.852 Base-Backbone interact. energy: -0.174 local terms energy: -88.555391 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -232.595690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.595690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.595690 (E_RNA) where: Base-Base interactions energy: -143.575 where: short stacking energy: -61.683 Base-Backbone interact. energy: 0.360 local terms energy: -89.380648 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -186.586983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.586983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.586983 (E_RNA) where: Base-Base interactions energy: -103.247 where: short stacking energy: -56.547 Base-Backbone interact. energy: 0.010 local terms energy: -83.349846 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -10.179 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: 6 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -191.731031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.731031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.731031 (E_RNA) where: Base-Base interactions energy: -114.210 where: short stacking energy: -57.070 Base-Backbone interact. energy: -0.164 local terms energy: -77.357140 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -97.497062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.497062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.497062 (E_RNA) where: Base-Base interactions energy: -25.465 where: short stacking energy: -24.424 Base-Backbone interact. energy: 0.187 local terms energy: -72.219204 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -10.585 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: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -101.724692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.724692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.724692 (E_RNA) where: Base-Base interactions energy: -40.313 where: short stacking energy: -28.028 Base-Backbone interact. energy: -0.319 local terms energy: -61.092572 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: 0.918 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: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -109.619175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.619175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.619175 (E_RNA) where: Base-Base interactions energy: -50.712 where: short stacking energy: -29.119 Base-Backbone interact. energy: -0.145 local terms energy: -58.761918 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: 3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -269.567325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.567325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.567325 (E_RNA) where: Base-Base interactions energy: -171.482 where: short stacking energy: -77.790 Base-Backbone interact. energy: -0.134 local terms energy: -97.951229 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -232.024929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.024929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.024929 (E_RNA) where: Base-Base interactions energy: -136.617 where: short stacking energy: -60.614 Base-Backbone interact. energy: -0.092 local terms energy: -95.316698 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -18.316 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: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -259.738204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.738204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.738204 (E_RNA) where: Base-Base interactions energy: -174.495 where: short stacking energy: -74.166 Base-Backbone interact. energy: 0.049 local terms energy: -85.292528 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -216.168463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.168463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.168463 (E_RNA) where: Base-Base interactions energy: -136.622 where: short stacking energy: -64.785 Base-Backbone interact. energy: -0.162 local terms energy: -79.384794 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -10.181 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: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -183.264453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.264453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.264453 (E_RNA) where: Base-Base interactions energy: -98.338 where: short stacking energy: -59.324 Base-Backbone interact. energy: -0.129 local terms energy: -84.797384 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -108.491852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.491852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.491852 (E_RNA) where: Base-Base interactions energy: -44.788 where: short stacking energy: -28.183 Base-Backbone interact. energy: 0.845 local terms energy: -64.549727 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -9.138 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: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -91.649970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.649970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.649970 (E_RNA) where: Base-Base interactions energy: -35.210 where: short stacking energy: -28.177 Base-Backbone interact. energy: 1.277 local terms energy: -57.716621 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: 4.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -122.060270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.060270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.060270 (E_RNA) where: Base-Base interactions energy: -56.479 where: short stacking energy: -36.294 Base-Backbone interact. energy: -0.168 local terms energy: -65.412928 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -277.448328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.448328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.448328 (E_RNA) where: Base-Base interactions energy: -172.180 where: short stacking energy: -85.090 Base-Backbone interact. energy: -2.083 local terms energy: -103.185139 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -243.750844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.750844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.750844 (E_RNA) where: Base-Base interactions energy: -152.850 where: short stacking energy: -75.064 Base-Backbone interact. energy: -0.070 local terms energy: -90.830855 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -17.905 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: 2 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -263.914411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.914411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.914411 (E_RNA) where: Base-Base interactions energy: -174.566 where: short stacking energy: -77.075 Base-Backbone interact. energy: -0.768 local terms energy: -88.579570 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -213.542046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.542046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.542046 (E_RNA) where: Base-Base interactions energy: -127.852 where: short stacking energy: -58.943 Base-Backbone interact. energy: -0.448 local terms energy: -85.242221 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -13.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -165.648824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.648824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.648824 (E_RNA) where: Base-Base interactions energy: -96.182 where: short stacking energy: -62.403 Base-Backbone interact. energy: -0.057 local terms energy: -69.409626 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -10.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -93.677229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.677229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.677229 (E_RNA) where: Base-Base interactions energy: -34.758 where: short stacking energy: -31.718 Base-Backbone interact. energy: -1.470 local terms energy: -57.449470 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: 2.839 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: 5 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -107.632245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.632245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.632245 (E_RNA) where: Base-Base interactions energy: -49.017 where: short stacking energy: -19.995 Base-Backbone interact. energy: 0.120 local terms energy: -58.734808 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: 3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -94.786205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.786205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.786205 (E_RNA) where: Base-Base interactions energy: -28.027 where: short stacking energy: -26.669 Base-Backbone interact. energy: -0.234 local terms energy: -66.525848 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -288.450370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.450370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.450370 (E_RNA) where: Base-Base interactions energy: -178.982 where: short stacking energy: -85.246 Base-Backbone interact. energy: -0.579 local terms energy: -108.889294 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -270.885719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.885719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.885719 (E_RNA) where: Base-Base interactions energy: -175.015 where: short stacking energy: -76.667 Base-Backbone interact. energy: -0.925 local terms energy: -94.945525 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -236.875018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.875018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.875018 (E_RNA) where: Base-Base interactions energy: -141.678 where: short stacking energy: -67.956 Base-Backbone interact. energy: -1.360 local terms energy: -93.836390 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -190.826657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.826657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.826657 (E_RNA) where: Base-Base interactions energy: -110.241 where: short stacking energy: -45.136 Base-Backbone interact. energy: -1.090 local terms energy: -79.496006 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -8.485 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: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -193.783722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.783722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.783722 (E_RNA) where: Base-Base interactions energy: -107.643 where: short stacking energy: -68.192 Base-Backbone interact. energy: -0.161 local terms energy: -85.979650 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -14.794 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: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -99.929820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.929820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.929820 (E_RNA) where: Base-Base interactions energy: -36.009 where: short stacking energy: -36.009 Base-Backbone interact. energy: -0.250 local terms energy: -63.671374 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: 0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -88.908669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.908669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.908669 (E_RNA) where: Base-Base interactions energy: -38.838 where: short stacking energy: -31.937 Base-Backbone interact. energy: -0.441 local terms energy: -49.629558 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -7.538 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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -85.470984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.470984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.470984 (E_RNA) where: Base-Base interactions energy: -18.215 where: short stacking energy: -18.215 Base-Backbone interact. energy: 2.436 local terms energy: -69.691383 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -275.693611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.693611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.693611 (E_RNA) where: Base-Base interactions energy: -178.400 where: short stacking energy: -80.155 Base-Backbone interact. energy: -0.183 local terms energy: -97.110861 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -286.732749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.732749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.732749 (E_RNA) where: Base-Base interactions energy: -185.867 where: short stacking energy: -91.650 Base-Backbone interact. energy: -0.853 local terms energy: -100.012336 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -13.884 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: 1 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -248.854850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.854850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.854850 (E_RNA) where: Base-Base interactions energy: -157.769 where: short stacking energy: -77.784 Base-Backbone interact. energy: -0.344 local terms energy: -90.741761 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -20.592 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: 6 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -230.318705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.318705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.318705 (E_RNA) where: Base-Base interactions energy: -140.505 where: short stacking energy: -73.006 Base-Backbone interact. energy: -0.005 local terms energy: -89.808416 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -16.374 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: 5 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -98.392851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.392851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.392851 (E_RNA) where: Base-Base interactions energy: -35.226 where: short stacking energy: -34.361 Base-Backbone interact. energy: 2.475 local terms energy: -65.642151 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -169.747529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.747529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.747529 (E_RNA) where: Base-Base interactions energy: -90.049 where: short stacking energy: -52.529 Base-Backbone interact. energy: -0.030 local terms energy: -79.668156 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -13.439 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: 3 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -84.054019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.054019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.054019 (E_RNA) where: Base-Base interactions energy: -25.037 where: short stacking energy: -23.138 Base-Backbone interact. energy: -0.195 local terms energy: -58.822574 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: 4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -102.367990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.367990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.367990 (E_RNA) where: Base-Base interactions energy: -47.179 where: short stacking energy: -30.733 Base-Backbone interact. energy: -0.255 local terms energy: -54.934838 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -9.100 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -0.218 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: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -296.080932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.080932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.080932 (E_RNA) where: Base-Base interactions energy: -191.143 where: short stacking energy: -82.621 Base-Backbone interact. energy: -0.115 local terms energy: -104.823108 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -275.410530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.410530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.410530 (E_RNA) where: Base-Base interactions energy: -177.309 where: short stacking energy: -81.929 Base-Backbone interact. energy: -0.252 local terms energy: -97.849302 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -22.345 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: 8 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -285.507954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.507954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.507954 (E_RNA) where: Base-Base interactions energy: -186.891 where: short stacking energy: -86.497 Base-Backbone interact. energy: -0.643 local terms energy: -97.974006 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -216.356724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.356724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.356724 (E_RNA) where: Base-Base interactions energy: -129.800 where: short stacking energy: -64.286 Base-Backbone interact. energy: -0.202 local terms energy: -86.354758 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -104.592805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.592805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.592805 (E_RNA) where: Base-Base interactions energy: -39.194 where: short stacking energy: -39.048 Base-Backbone interact. energy: 0.578 local terms energy: -65.976658 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -2.100 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: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -152.869078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.869078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.869078 (E_RNA) where: Base-Base interactions energy: -84.897 where: short stacking energy: -50.084 Base-Backbone interact. energy: -0.480 local terms energy: -67.492348 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -7.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -86.528092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.528092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.528092 (E_RNA) where: Base-Base interactions energy: -17.840 where: short stacking energy: -17.840 Base-Backbone interact. energy: 0.640 local terms energy: -69.327847 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: 3.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -101.687884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.687884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.687884 (E_RNA) where: Base-Base interactions energy: -42.442 where: short stacking energy: -22.184 Base-Backbone interact. energy: -1.474 local terms energy: -57.771274 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: 3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -285.585057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.585057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.585057 (E_RNA) where: Base-Base interactions energy: -183.530 where: short stacking energy: -86.302 Base-Backbone interact. energy: 0.669 local terms energy: -102.723963 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -22.343 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: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -262.895570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.895570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.895570 (E_RNA) where: Base-Base interactions energy: -171.809 where: short stacking energy: -82.813 Base-Backbone interact. energy: -0.266 local terms energy: -90.820110 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -285.541057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.541057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.541057 (E_RNA) where: Base-Base interactions energy: -188.516 where: short stacking energy: -87.265 Base-Backbone interact. energy: -0.178 local terms energy: -96.846998 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -27.120 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: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -204.707436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.707436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.707436 (E_RNA) where: Base-Base interactions energy: -120.150 where: short stacking energy: -54.990 Base-Backbone interact. energy: -0.142 local terms energy: -84.415646 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -12.484 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: 438 Temperature: 1.157143 Total energy: -161.042645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.042645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.042645 (E_RNA) where: Base-Base interactions energy: -80.841 where: short stacking energy: -43.127 Base-Backbone interact. energy: -0.242 local terms energy: -79.960204 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -5.941 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: 5 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -95.896376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.896376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.896376 (E_RNA) where: Base-Base interactions energy: -36.163 where: short stacking energy: -35.214 Base-Backbone interact. energy: -0.092 local terms energy: -59.641239 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -0.870 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: 438 Temperature: 1.285714 Total energy: -75.198284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.198284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.198284 (E_RNA) where: Base-Base interactions energy: -16.151 where: short stacking energy: -16.151 Base-Backbone interact. energy: -0.716 local terms energy: -58.331670 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: 1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -90.471579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.471579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.471579 (E_RNA) where: Base-Base interactions energy: -34.535 where: short stacking energy: -25.075 Base-Backbone interact. energy: -0.184 local terms energy: -55.752805 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: 6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -281.420864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.420864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.420864 (E_RNA) where: Base-Base interactions energy: -178.304 where: short stacking energy: -82.212 Base-Backbone interact. energy: -0.129 local terms energy: -102.987526 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -16.161 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: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -299.888515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.888515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.888515 (E_RNA) where: Base-Base interactions energy: -202.007 where: short stacking energy: -102.903 Base-Backbone interact. energy: -0.099 local terms energy: -97.782684 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -262.053781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.053781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.053781 (E_RNA) where: Base-Base interactions energy: -179.080 where: short stacking energy: -73.515 Base-Backbone interact. energy: -0.165 local terms energy: -82.808086 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -202.421238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.421238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.421238 (E_RNA) where: Base-Base interactions energy: -121.793 where: short stacking energy: -56.903 Base-Backbone interact. energy: -0.368 local terms energy: -80.260488 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -172.291348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.291348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.291348 (E_RNA) where: Base-Base interactions energy: -90.440 where: short stacking energy: -48.655 Base-Backbone interact. energy: -0.315 local terms energy: -81.536075 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -91.687524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.687524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.687524 (E_RNA) where: Base-Base interactions energy: -31.243 where: short stacking energy: -28.583 Base-Backbone interact. energy: 0.282 local terms energy: -60.726130 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: 2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -100.126867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.126867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.126867 (E_RNA) where: Base-Base interactions energy: -34.228 where: short stacking energy: -30.089 Base-Backbone interact. energy: -0.202 local terms energy: -65.696354 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: 0.591 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: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -84.015630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.015630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.015630 (E_RNA) where: Base-Base interactions energy: -20.980 where: short stacking energy: -20.818 Base-Backbone interact. energy: -0.234 local terms energy: -62.801904 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -10.610 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: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -308.723239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.723239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.723239 (E_RNA) where: Base-Base interactions energy: -204.611 where: short stacking energy: -95.793 Base-Backbone interact. energy: 1.380 local terms energy: -105.492903 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -280.471671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.471671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.471671 (E_RNA) where: Base-Base interactions energy: -180.276 where: short stacking energy: -85.251 Base-Backbone interact. energy: -1.416 local terms energy: -98.779773 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -13.343 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: 6 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -215.622540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.622540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.622540 (E_RNA) where: Base-Base interactions energy: -134.931 where: short stacking energy: -65.381 Base-Backbone interact. energy: -0.157 local terms energy: -80.533878 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -227.853841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.853841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.853841 (E_RNA) where: Base-Base interactions energy: -138.416 where: short stacking energy: -55.071 Base-Backbone interact. energy: -0.234 local terms energy: -89.204219 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -166.126708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.126708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.126708 (E_RNA) where: Base-Base interactions energy: -94.786 where: short stacking energy: -48.411 Base-Backbone interact. energy: -0.334 local terms energy: -71.006842 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -99.214765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.214765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.214765 (E_RNA) where: Base-Base interactions energy: -35.621 where: short stacking energy: -34.415 Base-Backbone interact. energy: -0.533 local terms energy: -63.060097 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: 1.129 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: 5 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -99.696928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.696928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.696928 (E_RNA) where: Base-Base interactions energy: -33.070 where: short stacking energy: -32.170 Base-Backbone interact. energy: -0.233 local terms energy: -66.394146 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -86.470742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.470742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.470742 (E_RNA) where: Base-Base interactions energy: -34.700 where: short stacking energy: -34.673 Base-Backbone interact. energy: -0.386 local terms energy: -51.385061 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -3.718 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: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -314.118442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.118442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.118442 (E_RNA) where: Base-Base interactions energy: -211.315 where: short stacking energy: -99.607 Base-Backbone interact. energy: 0.234 local terms energy: -103.037208 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -12.780 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: 2 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -261.134642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.134642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.134642 (E_RNA) where: Base-Base interactions energy: -165.843 where: short stacking energy: -76.058 Base-Backbone interact. energy: -0.468 local terms energy: -94.824183 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -209.685502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.685502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.685502 (E_RNA) where: Base-Base interactions energy: -131.930 where: short stacking energy: -62.310 Base-Backbone interact. energy: -0.345 local terms energy: -77.410866 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -233.319281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.319281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.319281 (E_RNA) where: Base-Base interactions energy: -157.305 where: short stacking energy: -60.712 Base-Backbone interact. energy: -0.086 local terms energy: -75.927854 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -14.453 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: 7 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -187.180771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.180771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.180771 (E_RNA) where: Base-Base interactions energy: -112.581 where: short stacking energy: -58.868 Base-Backbone interact. energy: -0.879 local terms energy: -73.720723 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -11.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -97.401758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.401758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.401758 (E_RNA) where: Base-Base interactions energy: -36.952 where: short stacking energy: -32.810 Base-Backbone interact. energy: -0.292 local terms energy: -60.158047 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: 0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -78.481805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.481805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.481805 (E_RNA) where: Base-Base interactions energy: -19.292 where: short stacking energy: -17.554 Base-Backbone interact. energy: -0.125 local terms energy: -59.064680 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: 8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -80.574001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.574001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.574001 (E_RNA) where: Base-Base interactions energy: -19.004 where: short stacking energy: -17.273 Base-Backbone interact. energy: -0.223 local terms energy: -61.347280 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -11.769 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: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -304.370335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.370335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.370335 (E_RNA) where: Base-Base interactions energy: -193.661 where: short stacking energy: -90.589 Base-Backbone interact. energy: -0.695 local terms energy: -110.014473 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -17.425 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: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -265.475972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.475972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.475972 (E_RNA) where: Base-Base interactions energy: -171.115 where: short stacking energy: -77.510 Base-Backbone interact. energy: -0.136 local terms energy: -94.225052 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -18.731 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: 1 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -212.373696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.373696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.373696 (E_RNA) where: Base-Base interactions energy: -138.193 where: short stacking energy: -54.143 Base-Backbone interact. energy: -0.768 local terms energy: -73.413033 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -200.829881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.829881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.829881 (E_RNA) where: Base-Base interactions energy: -123.937 where: short stacking energy: -67.719 Base-Backbone interact. energy: -0.073 local terms energy: -76.819919 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -13.176 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: 7 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -186.535418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.535418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.535418 (E_RNA) where: Base-Base interactions energy: -110.729 where: short stacking energy: -62.534 Base-Backbone interact. energy: -0.387 local terms energy: -75.419554 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -11.723 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: 4 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -98.096253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.096253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.096253 (E_RNA) where: Base-Base interactions energy: -33.020 where: short stacking energy: -27.881 Base-Backbone interact. energy: -0.146 local terms energy: -64.930514 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -8.697 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: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -90.769795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.769795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.769795 (E_RNA) where: Base-Base interactions energy: -29.122 where: short stacking energy: -24.916 Base-Backbone interact. energy: -0.075 local terms energy: -61.572626 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: 0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -89.149756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.149756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.149756 (E_RNA) where: Base-Base interactions energy: -30.630 where: short stacking energy: -30.387 Base-Backbone interact. energy: 0.584 local terms energy: -59.104134 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -315.697699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.697699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.697699 (E_RNA) where: Base-Base interactions energy: -204.186 where: short stacking energy: -98.009 Base-Backbone interact. energy: 0.008 local terms energy: -111.519840 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -27.542 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: 2 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -260.287974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.287974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.287974 (E_RNA) where: Base-Base interactions energy: -176.772 where: short stacking energy: -79.062 Base-Backbone interact. energy: 1.344 local terms energy: -84.859367 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -272.724599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.724599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.724599 (E_RNA) where: Base-Base interactions energy: -169.850 where: short stacking energy: -67.459 Base-Backbone interact. energy: -0.814 local terms energy: -102.060833 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -183.281463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.281463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.281463 (E_RNA) where: Base-Base interactions energy: -98.212 where: short stacking energy: -46.448 Base-Backbone interact. energy: -0.120 local terms energy: -84.949514 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -12.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -187.838816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.838816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.838816 (E_RNA) where: Base-Base interactions energy: -113.703 where: short stacking energy: -47.042 Base-Backbone interact. energy: -0.109 local terms energy: -74.026776 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -115.395218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.395218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.395218 (E_RNA) where: Base-Base interactions energy: -31.028 where: short stacking energy: -31.028 Base-Backbone interact. energy: -0.425 local terms energy: -83.942105 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -95.980347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.980347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.980347 (E_RNA) where: Base-Base interactions energy: -32.791 where: short stacking energy: -30.873 Base-Backbone interact. energy: -0.111 local terms energy: -63.078479 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: 2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -90.017501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.017501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.017501 (E_RNA) where: Base-Base interactions energy: -38.783 where: short stacking energy: -33.220 Base-Backbone interact. energy: -0.208 local terms energy: -51.025538 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -10.173 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -302.774025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.774025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.774025 (E_RNA) where: Base-Base interactions energy: -194.813 where: short stacking energy: -102.171 Base-Backbone interact. energy: -0.262 local terms energy: -107.699358 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -31.432 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: 2 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -268.731246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.731246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.731246 (E_RNA) where: Base-Base interactions energy: -180.177 where: short stacking energy: -79.800 Base-Backbone interact. energy: -0.132 local terms energy: -88.422212 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -258.504438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.504438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.504438 (E_RNA) where: Base-Base interactions energy: -176.790 where: short stacking energy: -67.792 Base-Backbone interact. energy: -0.590 local terms energy: -81.125037 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -178.319557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.319557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.319557 (E_RNA) where: Base-Base interactions energy: -103.206 where: short stacking energy: -59.303 Base-Backbone interact. energy: -0.192 local terms energy: -74.921924 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -12.728 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: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -192.602044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.602044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.602044 (E_RNA) where: Base-Base interactions energy: -111.887 where: short stacking energy: -61.264 Base-Backbone interact. energy: -0.008 local terms energy: -80.706511 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -12.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -100.914387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.914387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.914387 (E_RNA) where: Base-Base interactions energy: -27.839 where: short stacking energy: -27.578 Base-Backbone interact. energy: -0.024 local terms energy: -73.050731 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -14.355 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: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -79.328441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.328441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.328441 (E_RNA) where: Base-Base interactions energy: -27.393 where: short stacking energy: -25.666 Base-Backbone interact. energy: 0.321 local terms energy: -52.256538 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: 2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -76.133525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.133525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.133525 (E_RNA) where: Base-Base interactions energy: -18.470 where: short stacking energy: -11.797 Base-Backbone interact. energy: -0.152 local terms energy: -57.511102 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: 5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -306.826897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.826897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.826897 (E_RNA) where: Base-Base interactions energy: -204.326 where: short stacking energy: -97.353 Base-Backbone interact. energy: -1.307 local terms energy: -101.194038 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -28.944 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: 2 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -290.572785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.572785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.572785 (E_RNA) where: Base-Base interactions energy: -193.186 where: short stacking energy: -85.399 Base-Backbone interact. energy: -0.738 local terms energy: -96.648370 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -235.994944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.994944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.994944 (E_RNA) where: Base-Base interactions energy: -156.952 where: short stacking energy: -63.969 Base-Backbone interact. energy: -0.572 local terms energy: -78.470778 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -9.839 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: 6 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -220.244354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.244354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.244354 (E_RNA) where: Base-Base interactions energy: -129.657 where: short stacking energy: -67.408 Base-Backbone interact. energy: -0.068 local terms energy: -90.519651 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -168.336638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.336638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.336638 (E_RNA) where: Base-Base interactions energy: -103.304 where: short stacking energy: -56.200 Base-Backbone interact. energy: -0.366 local terms energy: -64.666774 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -100.643348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.643348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.643348 (E_RNA) where: Base-Base interactions energy: -40.548 where: short stacking energy: -40.548 Base-Backbone interact. energy: -0.162 local terms energy: -59.933613 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -92.050382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.050382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.050382 (E_RNA) where: Base-Base interactions energy: -23.980 where: short stacking energy: -23.980 Base-Backbone interact. energy: -0.116 local terms energy: -67.954746 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -79.568274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.568274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.568274 (E_RNA) where: Base-Base interactions energy: -30.764 where: short stacking energy: -30.179 Base-Backbone interact. energy: -0.050 local terms energy: -48.754523 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: 1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -307.975447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.975447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.975447 (E_RNA) where: Base-Base interactions energy: -207.060 where: short stacking energy: -99.465 Base-Backbone interact. energy: -0.218 local terms energy: -100.697719 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -11.101 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: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -280.693321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.693321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.693321 (E_RNA) where: Base-Base interactions energy: -181.872 where: short stacking energy: -80.422 Base-Backbone interact. energy: -0.624 local terms energy: -98.197010 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -246.803458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.803458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.803458 (E_RNA) where: Base-Base interactions energy: -160.373 where: short stacking energy: -61.290 Base-Backbone interact. energy: -0.403 local terms energy: -86.027883 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -19.161 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: 6 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -204.431131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.431131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.431131 (E_RNA) where: Base-Base interactions energy: -123.036 where: short stacking energy: -64.696 Base-Backbone interact. energy: -0.245 local terms energy: -81.150475 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -14.189 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: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -182.513215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.513215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.513215 (E_RNA) where: Base-Base interactions energy: -98.004 where: short stacking energy: -56.470 Base-Backbone interact. energy: -0.046 local terms energy: -84.463299 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -14.851 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: 4 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -101.576371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.576371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.576371 (E_RNA) where: Base-Base interactions energy: -30.571 where: short stacking energy: -28.098 Base-Backbone interact. energy: -0.164 local terms energy: -70.840782 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -94.088645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.088645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.088645 (E_RNA) where: Base-Base interactions energy: -34.203 where: short stacking energy: -27.959 Base-Backbone interact. energy: -0.220 local terms energy: -59.666250 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: 0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -85.931534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.931534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.931534 (E_RNA) where: Base-Base interactions energy: -17.490 where: short stacking energy: -14.665 Base-Backbone interact. energy: -0.334 local terms energy: -68.107593 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: 6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -311.189637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.189637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.189637 (E_RNA) where: Base-Base interactions energy: -203.247 where: short stacking energy: -91.632 Base-Backbone interact. energy: -0.801 local terms energy: -107.141384 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -25.743 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: 2 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -283.283992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.283992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.283992 (E_RNA) where: Base-Base interactions energy: -183.174 where: short stacking energy: -83.413 Base-Backbone interact. energy: -0.102 local terms energy: -100.008555 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -17.119 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: 1 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -244.523345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.523345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.523345 (E_RNA) where: Base-Base interactions energy: -167.737 where: short stacking energy: -54.950 Base-Backbone interact. energy: 0.833 local terms energy: -77.620205 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -225.838999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.838999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.838999 (E_RNA) where: Base-Base interactions energy: -139.501 where: short stacking energy: -65.549 Base-Backbone interact. energy: -0.045 local terms energy: -86.292912 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -16.412 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: 7 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -169.063012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.063012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.063012 (E_RNA) where: Base-Base interactions energy: -92.064 where: short stacking energy: -46.946 Base-Backbone interact. energy: -0.203 local terms energy: -76.796632 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -100.208874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.208874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.208874 (E_RNA) where: Base-Base interactions energy: -37.522 where: short stacking energy: -36.830 Base-Backbone interact. energy: -0.295 local terms energy: -62.392032 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -4.142 tors. eta vs tors. theta energy: -1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -86.697975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.697975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.697975 (E_RNA) where: Base-Base interactions energy: -24.236 where: short stacking energy: -24.103 Base-Backbone interact. energy: -0.369 local terms energy: -62.093190 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: 3.978 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: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -70.133531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.133531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.133531 (E_RNA) where: Base-Base interactions energy: -12.708 where: short stacking energy: -10.963 Base-Backbone interact. energy: -0.831 local terms energy: -56.594462 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: 5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -308.388154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.388154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.388154 (E_RNA) where: Base-Base interactions energy: -203.600 where: short stacking energy: -97.279 Base-Backbone interact. energy: 1.128 local terms energy: -105.915678 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -283.682591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.682591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.682591 (E_RNA) where: Base-Base interactions energy: -185.776 where: short stacking energy: -83.681 Base-Backbone interact. energy: -0.554 local terms energy: -97.352783 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -248.721110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.721110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.721110 (E_RNA) where: Base-Base interactions energy: -168.863 where: short stacking energy: -65.393 Base-Backbone interact. energy: -0.811 local terms energy: -79.047625 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -233.125544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.125544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.125544 (E_RNA) where: Base-Base interactions energy: -145.478 where: short stacking energy: -75.132 Base-Backbone interact. energy: -0.589 local terms energy: -87.058238 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -189.822203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.822203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.822203 (E_RNA) where: Base-Base interactions energy: -102.206 where: short stacking energy: -58.626 Base-Backbone interact. energy: -0.156 local terms energy: -87.460293 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -12.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -105.894668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.894668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.894668 (E_RNA) where: Base-Base interactions energy: -39.565 where: short stacking energy: -39.565 Base-Backbone interact. energy: -0.344 local terms energy: -65.985144 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -96.030035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.030035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.030035 (E_RNA) where: Base-Base interactions energy: -34.261 where: short stacking energy: -34.261 Base-Backbone interact. energy: 0.297 local terms energy: -62.066313 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -12.012 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: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -98.958061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.958061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.958061 (E_RNA) where: Base-Base interactions energy: -26.723 where: short stacking energy: -24.126 Base-Backbone interact. energy: -0.179 local terms energy: -72.055778 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -1.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -310.113449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.113449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.113449 (E_RNA) where: Base-Base interactions energy: -208.296 where: short stacking energy: -94.689 Base-Backbone interact. energy: 1.002 local terms energy: -102.818765 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -279.548310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.548310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.548310 (E_RNA) where: Base-Base interactions energy: -178.988 where: short stacking energy: -78.137 Base-Backbone interact. energy: -0.916 local terms energy: -99.644496 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -256.908035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.908035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.908035 (E_RNA) where: Base-Base interactions energy: -158.720 where: short stacking energy: -70.203 Base-Backbone interact. energy: -0.124 local terms energy: -98.063966 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -230.058896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.058896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.058896 (E_RNA) where: Base-Base interactions energy: -138.335 where: short stacking energy: -69.991 Base-Backbone interact. energy: -0.054 local terms energy: -91.669968 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -16.904 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: 7 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -178.834658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.834658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.834658 (E_RNA) where: Base-Base interactions energy: -95.007 where: short stacking energy: -55.704 Base-Backbone interact. energy: -0.187 local terms energy: -83.640164 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -99.144402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.144402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.144402 (E_RNA) where: Base-Base interactions energy: -34.967 where: short stacking energy: -34.967 Base-Backbone interact. energy: -0.164 local terms energy: -64.013680 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: 4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -84.707926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.707926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.707926 (E_RNA) where: Base-Base interactions energy: -24.175 where: short stacking energy: -22.337 Base-Backbone interact. energy: -0.518 local terms energy: -60.014312 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: 4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -79.439850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.439850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.439850 (E_RNA) where: Base-Base interactions energy: -19.877 where: short stacking energy: -18.054 Base-Backbone interact. energy: -0.325 local terms energy: -59.237490 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: 1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -310.576779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.576779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.576779 (E_RNA) where: Base-Base interactions energy: -204.203 where: short stacking energy: -98.885 Base-Backbone interact. energy: -0.277 local terms energy: -106.096779 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -25.090 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: 1 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -248.359141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.359141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.359141 (E_RNA) where: Base-Base interactions energy: -165.404 where: short stacking energy: -71.333 Base-Backbone interact. energy: -1.310 local terms energy: -81.644966 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -19.444 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: 2 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -271.682168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.682168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.682168 (E_RNA) where: Base-Base interactions energy: -170.491 where: short stacking energy: -75.422 Base-Backbone interact. energy: -0.007 local terms energy: -101.184282 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -242.838141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.838141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.838141 (E_RNA) where: Base-Base interactions energy: -161.112 where: short stacking energy: -78.912 Base-Backbone interact. energy: -0.098 local terms energy: -81.627987 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -13.464 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: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -193.039211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.039211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.039211 (E_RNA) where: Base-Base interactions energy: -111.859 where: short stacking energy: -65.347 Base-Backbone interact. energy: -0.296 local terms energy: -80.884358 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -104.775457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.775457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.775457 (E_RNA) where: Base-Base interactions energy: -42.672 where: short stacking energy: -27.489 Base-Backbone interact. energy: 1.877 local terms energy: -63.980643 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: 3.360 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: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -85.944032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.944032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.944032 (E_RNA) where: Base-Base interactions energy: -32.763 where: short stacking energy: -22.585 Base-Backbone interact. energy: -0.229 local terms energy: -52.952392 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -8.295 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: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -77.391555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.391555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.391555 (E_RNA) where: Base-Base interactions energy: -26.548 where: short stacking energy: -23.151 Base-Backbone interact. energy: 0.533 local terms energy: -51.376313 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: 5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -306.901982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.901982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.901982 (E_RNA) where: Base-Base interactions energy: -201.527 where: short stacking energy: -95.651 Base-Backbone interact. energy: -0.131 local terms energy: -105.243948 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -286.956222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.956222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.956222 (E_RNA) where: Base-Base interactions energy: -185.419 where: short stacking energy: -86.503 Base-Backbone interact. energy: -0.897 local terms energy: -100.640577 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -251.412855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.412855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.412855 (E_RNA) where: Base-Base interactions energy: -154.345 where: short stacking energy: -69.382 Base-Backbone interact. energy: -0.898 local terms energy: -96.169738 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -21.100 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: 6 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -209.757324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.757324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.757324 (E_RNA) where: Base-Base interactions energy: -118.469 where: short stacking energy: -60.824 Base-Backbone interact. energy: -0.812 local terms energy: -90.475868 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -18.099 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: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -185.295720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.295720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.295720 (E_RNA) where: Base-Base interactions energy: -102.344 where: short stacking energy: -60.114 Base-Backbone interact. energy: -0.319 local terms energy: -82.633432 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -14.848 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: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -97.425720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.425720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.425720 (E_RNA) where: Base-Base interactions energy: -28.299 where: short stacking energy: -27.221 Base-Backbone interact. energy: -0.434 local terms energy: -68.692751 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: 3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -98.090043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.090043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.090043 (E_RNA) where: Base-Base interactions energy: -35.086 where: short stacking energy: -16.308 Base-Backbone interact. energy: 0.691 local terms energy: -63.695065 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: 0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -89.029415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.029415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.029415 (E_RNA) where: Base-Base interactions energy: -26.217 where: short stacking energy: -27.871 Base-Backbone interact. energy: -0.458 local terms energy: -62.354223 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: 4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -304.863286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.863286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.863286 (E_RNA) where: Base-Base interactions energy: -196.774 where: short stacking energy: -91.571 Base-Backbone interact. energy: -0.201 local terms energy: -107.888786 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -284.929297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.929297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.929297 (E_RNA) where: Base-Base interactions energy: -187.861 where: short stacking energy: -90.254 Base-Backbone interact. energy: -0.653 local terms energy: -96.415484 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -26.278 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: 1 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -258.856232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.856232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.856232 (E_RNA) where: Base-Base interactions energy: -175.597 where: short stacking energy: -70.495 Base-Backbone interact. energy: -0.241 local terms energy: -83.018090 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -208.535295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.535295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.535295 (E_RNA) where: Base-Base interactions energy: -121.256 where: short stacking energy: -54.939 Base-Backbone interact. energy: -0.199 local terms energy: -87.080586 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -11.873 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: 452 Temperature: 1.157143 Total energy: -180.650021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.650021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.650021 (E_RNA) where: Base-Base interactions energy: -102.111 where: short stacking energy: -60.609 Base-Backbone interact. energy: 0.315 local terms energy: -78.853879 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -88.907032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.907032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.907032 (E_RNA) where: Base-Base interactions energy: -27.829 where: short stacking energy: -24.440 Base-Backbone interact. energy: -0.344 local terms energy: -60.733728 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: 3.007 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: 4 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -79.588037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.588037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.588037 (E_RNA) where: Base-Base interactions energy: -33.045 where: short stacking energy: -21.493 Base-Backbone interact. energy: 3.643 local terms energy: -50.185670 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: 12.355 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: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -89.183164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.183164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.183164 (E_RNA) where: Base-Base interactions energy: -33.362 where: short stacking energy: -18.384 Base-Backbone interact. energy: 1.944 local terms energy: -57.765540 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: 2.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -306.286662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.286662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.286662 (E_RNA) where: Base-Base interactions energy: -201.277 where: short stacking energy: -93.535 Base-Backbone interact. energy: 1.046 local terms energy: -106.054844 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -277.272652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.272652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.272652 (E_RNA) where: Base-Base interactions energy: -176.123 where: short stacking energy: -82.004 Base-Backbone interact. energy: -0.028 local terms energy: -101.122152 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -11.339 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: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -259.312505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.312505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.312505 (E_RNA) where: Base-Base interactions energy: -171.019 where: short stacking energy: -71.501 Base-Backbone interact. energy: -0.980 local terms energy: -87.313954 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -196.591990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.591990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.591990 (E_RNA) where: Base-Base interactions energy: -120.006 where: short stacking energy: -58.822 Base-Backbone interact. energy: -1.343 local terms energy: -75.243440 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -11.287 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: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -157.664081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.664081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.664081 (E_RNA) where: Base-Base interactions energy: -86.019 where: short stacking energy: -37.065 Base-Backbone interact. energy: -0.364 local terms energy: -71.280756 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -118.274333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.274333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.274333 (E_RNA) where: Base-Base interactions energy: -55.303 where: short stacking energy: -33.564 Base-Backbone interact. energy: -0.455 local terms energy: -62.517075 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -11.237 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: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -83.318744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.318744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.318744 (E_RNA) where: Base-Base interactions energy: -25.011 where: short stacking energy: -18.035 Base-Backbone interact. energy: -0.576 local terms energy: -57.732604 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: 9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -90.134846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.134846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.134846 (E_RNA) where: Base-Base interactions energy: -26.055 where: short stacking energy: -13.558 Base-Backbone interact. energy: -1.885 local terms energy: -62.194456 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: 5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -304.059197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.059197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.059197 (E_RNA) where: Base-Base interactions energy: -197.593 where: short stacking energy: -94.963 Base-Backbone interact. energy: -0.175 local terms energy: -106.290862 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -26.249 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: 2 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -279.345769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.345769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.345769 (E_RNA) where: Base-Base interactions energy: -180.083 where: short stacking energy: -86.069 Base-Backbone interact. energy: -0.607 local terms energy: -98.656129 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -260.933004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.933004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.933004 (E_RNA) where: Base-Base interactions energy: -180.179 where: short stacking energy: -71.740 Base-Backbone interact. energy: -0.765 local terms energy: -79.989897 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -204.255037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.255037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.255037 (E_RNA) where: Base-Base interactions energy: -134.009 where: short stacking energy: -55.656 Base-Backbone interact. energy: -0.231 local terms energy: -70.015536 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -14.195 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: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -175.553554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.553554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.553554 (E_RNA) where: Base-Base interactions energy: -92.873 where: short stacking energy: -55.943 Base-Backbone interact. energy: -0.132 local terms energy: -82.548782 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -13.595 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: 5 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -103.971517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.971517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.971517 (E_RNA) where: Base-Base interactions energy: -37.426 where: short stacking energy: -33.603 Base-Backbone interact. energy: -0.589 local terms energy: -65.955915 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -9.425 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: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -100.214573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.214573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.214573 (E_RNA) where: Base-Base interactions energy: -48.560 where: short stacking energy: -31.006 Base-Backbone interact. energy: -1.380 local terms energy: -50.275219 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: 9.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -74.134902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.134902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.134902 (E_RNA) where: Base-Base interactions energy: -19.746 where: short stacking energy: -10.324 Base-Backbone interact. energy: -0.714 local terms energy: -53.675375 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: 6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -307.269948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.269948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.269948 (E_RNA) where: Base-Base interactions energy: -204.302 where: short stacking energy: -93.948 Base-Backbone interact. energy: -0.304 local terms energy: -102.664001 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -25.700 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: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -273.367862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.367862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.367862 (E_RNA) where: Base-Base interactions energy: -179.320 where: short stacking energy: -76.391 Base-Backbone interact. energy: -0.326 local terms energy: -93.721805 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -23.746 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: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -255.529175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.529175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.529175 (E_RNA) where: Base-Base interactions energy: -163.941 where: short stacking energy: -72.751 Base-Backbone interact. energy: -1.430 local terms energy: -90.158445 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -15.302 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: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -193.886276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.886276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.886276 (E_RNA) where: Base-Base interactions energy: -106.265 where: short stacking energy: -66.063 Base-Backbone interact. energy: -0.565 local terms energy: -87.055903 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -13.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -177.325704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.325704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.325704 (E_RNA) where: Base-Base interactions energy: -117.324 where: short stacking energy: -49.851 Base-Backbone interact. energy: 2.873 local terms energy: -62.874737 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -100.828864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.828864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.828864 (E_RNA) where: Base-Base interactions energy: -49.173 where: short stacking energy: -30.523 Base-Backbone interact. energy: -0.337 local terms energy: -51.318257 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: 0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -102.465629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.465629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.465629 (E_RNA) where: Base-Base interactions energy: -39.303 where: short stacking energy: -36.154 Base-Backbone interact. energy: -0.215 local terms energy: -62.947310 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -3.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -83.847794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.847794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.847794 (E_RNA) where: Base-Base interactions energy: -28.710 where: short stacking energy: -24.360 Base-Backbone interact. energy: -0.503 local terms energy: -54.635320 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: 5.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -311.714265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.714265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.714265 (E_RNA) where: Base-Base interactions energy: -208.292 where: short stacking energy: -95.664 Base-Backbone interact. energy: -1.041 local terms energy: -102.381729 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -25.802 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: 1 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -274.421908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.421908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.421908 (E_RNA) where: Base-Base interactions energy: -180.084 where: short stacking energy: -82.869 Base-Backbone interact. energy: 0.162 local terms energy: -94.500157 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -6.373 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: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -248.570797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.570797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.570797 (E_RNA) where: Base-Base interactions energy: -161.864 where: short stacking energy: -68.292 Base-Backbone interact. energy: 0.131 local terms energy: -86.838203 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -183.816476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.816476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.816476 (E_RNA) where: Base-Base interactions energy: -101.052 where: short stacking energy: -57.552 Base-Backbone interact. energy: -0.335 local terms energy: -82.430107 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -9.671 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: 456 Temperature: 1.157143 Total energy: -191.738598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.738598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.738598 (E_RNA) where: Base-Base interactions energy: -120.962 where: short stacking energy: -55.624 Base-Backbone interact. energy: -0.261 local terms energy: -70.516355 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -141.451728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.451728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.451728 (E_RNA) where: Base-Base interactions energy: -68.879 where: short stacking energy: -31.954 Base-Backbone interact. energy: -0.241 local terms energy: -72.331754 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -91.623420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.623420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.623420 (E_RNA) where: Base-Base interactions energy: -31.782 where: short stacking energy: -32.982 Base-Backbone interact. energy: -0.343 local terms energy: -59.498720 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -3.727 tors. eta vs tors. theta energy: -4.950 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: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -76.490126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.490126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.490126 (E_RNA) where: Base-Base interactions energy: -27.931 where: short stacking energy: -21.275 Base-Backbone interact. energy: -0.450 local terms energy: -48.109112 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: 0.984 tors. eta vs tors. theta energy: 2.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -310.372254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.372254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.372254 (E_RNA) where: Base-Base interactions energy: -210.531 where: short stacking energy: -102.406 Base-Backbone interact. energy: -0.190 local terms energy: -99.651263 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -28.592 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: 1 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -287.103726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.103726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.103726 (E_RNA) where: Base-Base interactions energy: -185.292 where: short stacking energy: -78.082 Base-Backbone interact. energy: -0.300 local terms energy: -101.511187 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -272.826150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.826150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.826150 (E_RNA) where: Base-Base interactions energy: -183.805 where: short stacking energy: -82.089 Base-Backbone interact. energy: -0.785 local terms energy: -88.236917 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -217.553158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.553158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.553158 (E_RNA) where: Base-Base interactions energy: -136.420 where: short stacking energy: -71.287 Base-Backbone interact. energy: -0.058 local terms energy: -81.074423 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -18.100 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: 7 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -191.230226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.230226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.230226 (E_RNA) where: Base-Base interactions energy: -114.043 where: short stacking energy: -59.147 Base-Backbone interact. energy: -0.167 local terms energy: -77.020335 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -13.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -88.461525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.461525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.461525 (E_RNA) where: Base-Base interactions energy: -31.080 where: short stacking energy: -28.330 Base-Backbone interact. energy: -0.598 local terms energy: -56.783223 where: bonds (distance) C4'-P energy: -7.305 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: 1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -126.710347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.710347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.710347 (E_RNA) where: Base-Base interactions energy: -71.501 where: short stacking energy: -37.084 Base-Backbone interact. energy: -1.041 local terms energy: -54.167672 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: 0.584 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: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -89.446187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.446187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.446187 (E_RNA) where: Base-Base interactions energy: -32.772 where: short stacking energy: -32.234 Base-Backbone interact. energy: -0.269 local terms energy: -56.405113 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: 3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -310.854218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.854218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.854218 (E_RNA) where: Base-Base interactions energy: -209.034 where: short stacking energy: -104.903 Base-Backbone interact. energy: 2.501 local terms energy: -104.320882 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -27.831 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: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -283.244287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.244287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.244287 (E_RNA) where: Base-Base interactions energy: -187.905 where: short stacking energy: -71.875 Base-Backbone interact. energy: -0.081 local terms energy: -95.258229 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -20.605 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: 6 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -229.786019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.786019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.786019 (E_RNA) where: Base-Base interactions energy: -145.363 where: short stacking energy: -67.181 Base-Backbone interact. energy: 1.105 local terms energy: -85.527907 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -252.126022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.126022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.126022 (E_RNA) where: Base-Base interactions energy: -165.678 where: short stacking energy: -56.494 Base-Backbone interact. energy: -0.117 local terms energy: -86.330706 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -16.756 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: 7 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -184.329358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.329358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.329358 (E_RNA) where: Base-Base interactions energy: -111.423 where: short stacking energy: -69.644 Base-Backbone interact. energy: -1.025 local terms energy: -71.880692 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -14.036 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: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -95.606946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.606946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.606946 (E_RNA) where: Base-Base interactions energy: -40.233 where: short stacking energy: -20.689 Base-Backbone interact. energy: -0.409 local terms energy: -54.965092 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -7.265 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: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -117.399106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.399106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.399106 (E_RNA) where: Base-Base interactions energy: -48.769 where: short stacking energy: -28.508 Base-Backbone interact. energy: -1.612 local terms energy: -67.018494 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -2.433 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: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -89.575190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.575190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.575190 (E_RNA) where: Base-Base interactions energy: -33.741 where: short stacking energy: -27.986 Base-Backbone interact. energy: -0.481 local terms energy: -55.353297 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -5.721 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: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -304.247644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.247644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.247644 (E_RNA) where: Base-Base interactions energy: -199.014 where: short stacking energy: -88.543 Base-Backbone interact. energy: -0.341 local terms energy: -104.892622 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -26.438 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: 1 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -280.419052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.419052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.419052 (E_RNA) where: Base-Base interactions energy: -179.426 where: short stacking energy: -76.389 Base-Backbone interact. energy: -0.209 local terms energy: -100.783979 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -229.178683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.178683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.178683 (E_RNA) where: Base-Base interactions energy: -137.612 where: short stacking energy: -65.848 Base-Backbone interact. energy: -0.363 local terms energy: -91.203481 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -246.125281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.125281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.125281 (E_RNA) where: Base-Base interactions energy: -163.764 where: short stacking energy: -73.370 Base-Backbone interact. energy: -0.049 local terms energy: -82.311733 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -18.757 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: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -165.956830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.956830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.956830 (E_RNA) where: Base-Base interactions energy: -96.919 where: short stacking energy: -58.160 Base-Backbone interact. energy: -0.268 local terms energy: -68.769466 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -3.567 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: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -156.006294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.006294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.006294 (E_RNA) where: Base-Base interactions energy: -89.185 where: short stacking energy: -50.442 Base-Backbone interact. energy: -0.404 local terms energy: -66.417372 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -93.804445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.804445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.804445 (E_RNA) where: Base-Base interactions energy: -36.485 where: short stacking energy: -28.058 Base-Backbone interact. energy: 0.306 local terms energy: -57.626167 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: 2.568 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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -91.339099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.339099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.339099 (E_RNA) where: Base-Base interactions energy: -29.331 where: short stacking energy: -28.988 Base-Backbone interact. energy: 0.054 local terms energy: -62.062384 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: 2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -313.448819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.448819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.448819 (E_RNA) where: Base-Base interactions energy: -204.644 where: short stacking energy: -95.108 Base-Backbone interact. energy: -1.117 local terms energy: -107.688445 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -16.584 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: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -282.451664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.451664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.451664 (E_RNA) where: Base-Base interactions energy: -187.441 where: short stacking energy: -78.679 Base-Backbone interact. energy: 0.311 local terms energy: -95.321681 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -250.490620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.490620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.490620 (E_RNA) where: Base-Base interactions energy: -160.278 where: short stacking energy: -61.831 Base-Backbone interact. energy: 0.256 local terms energy: -90.469203 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -213.841411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.841411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.841411 (E_RNA) where: Base-Base interactions energy: -134.313 where: short stacking energy: -65.046 Base-Backbone interact. energy: -0.025 local terms energy: -79.503366 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -170.490326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.490326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.490326 (E_RNA) where: Base-Base interactions energy: -92.307 where: short stacking energy: -48.993 Base-Backbone interact. energy: -0.248 local terms energy: -77.935204 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -10.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -157.332648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.332648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.332648 (E_RNA) where: Base-Base interactions energy: -92.615 where: short stacking energy: -38.567 Base-Backbone interact. energy: -0.392 local terms energy: -64.324949 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -101.551492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.551492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.551492 (E_RNA) where: Base-Base interactions energy: -35.621 where: short stacking energy: -35.337 Base-Backbone interact. energy: -0.473 local terms energy: -65.458022 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -4.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -91.235504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.235504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.235504 (E_RNA) where: Base-Base interactions energy: -24.094 where: short stacking energy: -24.094 Base-Backbone interact. energy: -0.117 local terms energy: -67.024953 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -1.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -296.871446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.871446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.871446 (E_RNA) where: Base-Base interactions energy: -196.750 where: short stacking energy: -82.884 Base-Backbone interact. energy: -0.227 local terms energy: -99.894544 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -16.847 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: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -282.854522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.854522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.854522 (E_RNA) where: Base-Base interactions energy: -177.854 where: short stacking energy: -73.814 Base-Backbone interact. energy: -0.040 local terms energy: -104.959795 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -12.530 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: 461 Temperature: 1.028571 Total energy: -258.013220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.013220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.013220 (E_RNA) where: Base-Base interactions energy: -169.933 where: short stacking energy: -66.134 Base-Backbone interact. energy: -0.113 local terms energy: -87.966937 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -17.698 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: 6 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -234.978970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.978970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.978970 (E_RNA) where: Base-Base interactions energy: -150.538 where: short stacking energy: -65.314 Base-Backbone interact. energy: -0.135 local terms energy: -84.305996 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -14.884 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: 3 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -163.288266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.288266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.288266 (E_RNA) where: Base-Base interactions energy: -84.572 where: short stacking energy: -43.685 Base-Backbone interact. energy: -0.283 local terms energy: -78.432905 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -160.663996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.663996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.663996 (E_RNA) where: Base-Base interactions energy: -103.160 where: short stacking energy: -56.265 Base-Backbone interact. energy: -0.386 local terms energy: -57.118349 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -7.736 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -81.400134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.400134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.400134 (E_RNA) where: Base-Base interactions energy: -16.466 where: short stacking energy: -15.640 Base-Backbone interact. energy: -1.437 local terms energy: -63.496701 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: 2.413 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: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -86.357872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.357872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.357872 (E_RNA) where: Base-Base interactions energy: -21.781 where: short stacking energy: -18.062 Base-Backbone interact. energy: 1.518 local terms energy: -66.095410 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -9.133 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: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -302.498320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.498320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.498320 (E_RNA) where: Base-Base interactions energy: -196.875 where: short stacking energy: -83.804 Base-Backbone interact. energy: -0.393 local terms energy: -105.229935 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -291.238304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.238304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.238304 (E_RNA) where: Base-Base interactions energy: -197.911 where: short stacking energy: -87.204 Base-Backbone interact. energy: -0.103 local terms energy: -93.224465 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -243.387352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.387352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.387352 (E_RNA) where: Base-Base interactions energy: -153.337 where: short stacking energy: -79.163 Base-Backbone interact. energy: -0.129 local terms energy: -89.921805 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -20.215 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: 462 Temperature: 1.092857 Total energy: -247.684344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.684344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.684344 (E_RNA) where: Base-Base interactions energy: -164.355 where: short stacking energy: -61.828 Base-Backbone interact. energy: 0.261 local terms energy: -83.590250 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -163.861206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.861206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.861206 (E_RNA) where: Base-Base interactions energy: -100.171 where: short stacking energy: -54.425 Base-Backbone interact. energy: 1.699 local terms energy: -65.389296 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -166.419390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.419390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.419390 (E_RNA) where: Base-Base interactions energy: -95.869 where: short stacking energy: -38.356 Base-Backbone interact. energy: -0.537 local terms energy: -70.013968 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -5.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -92.423439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.423439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.423439 (E_RNA) where: Base-Base interactions energy: -37.625 where: short stacking energy: -25.290 Base-Backbone interact. energy: -0.285 local terms energy: -54.513712 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -6.459 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -87.681132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.681132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.681132 (E_RNA) where: Base-Base interactions energy: -28.204 where: short stacking energy: -26.326 Base-Backbone interact. energy: -1.234 local terms energy: -58.242712 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: 1.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -305.244471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.244471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.244471 (E_RNA) where: Base-Base interactions energy: -201.304 where: short stacking energy: -91.080 Base-Backbone interact. energy: 1.076 local terms energy: -105.016990 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -28.876 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: 6 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -251.726360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.726360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.726360 (E_RNA) where: Base-Base interactions energy: -159.012 where: short stacking energy: -84.627 Base-Backbone interact. energy: -0.009 local terms energy: -92.704917 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -278.821589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.821589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.821589 (E_RNA) where: Base-Base interactions energy: -186.529 where: short stacking energy: -82.983 Base-Backbone interact. energy: -0.793 local terms energy: -91.499354 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -8.076 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: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -237.571598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.571598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.571598 (E_RNA) where: Base-Base interactions energy: -154.301 where: short stacking energy: -64.177 Base-Backbone interact. energy: 0.586 local terms energy: -83.856503 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -173.642197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.642197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.642197 (E_RNA) where: Base-Base interactions energy: -96.202 where: short stacking energy: -53.926 Base-Backbone interact. energy: -0.615 local terms energy: -76.825747 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -16.396 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: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -147.234202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.234202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.234202 (E_RNA) where: Base-Base interactions energy: -81.304 where: short stacking energy: -36.823 Base-Backbone interact. energy: 2.422 local terms energy: -68.352057 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -8.729 flat angles P-C4'-P energy: -14.206 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: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -98.848878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.848878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.848878 (E_RNA) where: Base-Base interactions energy: -32.601 where: short stacking energy: -32.601 Base-Backbone interact. energy: 0.726 local terms energy: -66.973823 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -0.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -93.472727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.472727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.472727 (E_RNA) where: Base-Base interactions energy: -38.283 where: short stacking energy: -28.707 Base-Backbone interact. energy: -0.460 local terms energy: -54.729546 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: 4.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -315.159275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.159275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.159275 (E_RNA) where: Base-Base interactions energy: -216.058 where: short stacking energy: -100.539 Base-Backbone interact. energy: -0.184 local terms energy: -98.916883 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -268.614975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.614975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.614975 (E_RNA) where: Base-Base interactions energy: -168.873 where: short stacking energy: -86.003 Base-Backbone interact. energy: -0.006 local terms energy: -99.735745 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -27.668 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: 2 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -243.087508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.087508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.087508 (E_RNA) where: Base-Base interactions energy: -158.894 where: short stacking energy: -61.311 Base-Backbone interact. energy: -0.281 local terms energy: -83.913018 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -267.659562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.659562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.659562 (E_RNA) where: Base-Base interactions energy: -179.251 where: short stacking energy: -76.756 Base-Backbone interact. energy: -0.062 local terms energy: -88.346812 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -174.130461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.130461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.130461 (E_RNA) where: Base-Base interactions energy: -101.421 where: short stacking energy: -39.481 Base-Backbone interact. energy: -0.120 local terms energy: -72.589842 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -157.034422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.034422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.034422 (E_RNA) where: Base-Base interactions energy: -90.828 where: short stacking energy: -43.328 Base-Backbone interact. energy: 0.203 local terms energy: -66.409481 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -82.366087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.366087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.366087 (E_RNA) where: Base-Base interactions energy: -21.197 where: short stacking energy: -16.110 Base-Backbone interact. energy: -0.452 local terms energy: -60.716929 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: 6.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -99.107172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.107172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.107172 (E_RNA) where: Base-Base interactions energy: -33.570 where: short stacking energy: -26.405 Base-Backbone interact. energy: -0.004 local terms energy: -65.532832 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -307.346632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.346632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.346632 (E_RNA) where: Base-Base interactions energy: -203.327 where: short stacking energy: -92.485 Base-Backbone interact. energy: -0.217 local terms energy: -103.802560 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -270.686641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.686641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.686641 (E_RNA) where: Base-Base interactions energy: -170.491 where: short stacking energy: -91.332 Base-Backbone interact. energy: -0.124 local terms energy: -100.071466 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -26.118 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: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -260.993035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.993035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.993035 (E_RNA) where: Base-Base interactions energy: -168.400 where: short stacking energy: -74.790 Base-Backbone interact. energy: 0.960 local terms energy: -93.553509 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -16.455 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: 1 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -246.775197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.775197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.775197 (E_RNA) where: Base-Base interactions energy: -156.890 where: short stacking energy: -64.240 Base-Backbone interact. energy: 0.558 local terms energy: -90.443774 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -177.411074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.411074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.411074 (E_RNA) where: Base-Base interactions energy: -110.639 where: short stacking energy: -50.173 Base-Backbone interact. energy: -0.259 local terms energy: -66.512951 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -168.566169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.566169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.566169 (E_RNA) where: Base-Base interactions energy: -99.800 where: short stacking energy: -58.683 Base-Backbone interact. energy: -0.123 local terms energy: -68.643244 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -11.808 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -13.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -105.532961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.532961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.532961 (E_RNA) where: Base-Base interactions energy: -34.203 where: short stacking energy: -28.055 Base-Backbone interact. energy: -0.929 local terms energy: -70.401360 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: 6.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -108.699111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.699111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.699111 (E_RNA) where: Base-Base interactions energy: -40.550 where: short stacking energy: -28.236 Base-Backbone interact. energy: -0.472 local terms energy: -67.677049 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -310.791035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.791035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.791035 (E_RNA) where: Base-Base interactions energy: -210.936 where: short stacking energy: -92.116 Base-Backbone interact. energy: -0.238 local terms energy: -99.616974 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -270.628857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.628857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.628857 (E_RNA) where: Base-Base interactions energy: -168.129 where: short stacking energy: -82.897 Base-Backbone interact. energy: -0.028 local terms energy: -102.471765 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -25.525 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: 1 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -263.045610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.045610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.045610 (E_RNA) where: Base-Base interactions energy: -172.142 where: short stacking energy: -70.134 Base-Backbone interact. energy: -0.249 local terms energy: -90.654759 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -2.541 tors. eta vs tors. theta energy: -23.965 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: 2 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -241.337418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.337418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.337418 (E_RNA) where: Base-Base interactions energy: -158.591 where: short stacking energy: -64.710 Base-Backbone interact. energy: -0.623 local terms energy: -82.123468 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -187.747621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.747621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.747621 (E_RNA) where: Base-Base interactions energy: -107.655 where: short stacking energy: -45.649 Base-Backbone interact. energy: -1.214 local terms energy: -78.878409 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -6.944 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: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -141.645975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.645975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.645975 (E_RNA) where: Base-Base interactions energy: -73.669 where: short stacking energy: -29.895 Base-Backbone interact. energy: -0.396 local terms energy: -67.581392 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -3.847 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: 5 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -86.450036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.450036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.450036 (E_RNA) where: Base-Base interactions energy: -24.501 where: short stacking energy: -24.501 Base-Backbone interact. energy: -0.320 local terms energy: -61.629533 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -9.623 flat angles P-C4'-P energy: -11.881 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: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -78.275597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.275597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.275597 (E_RNA) where: Base-Base interactions energy: -24.172 where: short stacking energy: -11.248 Base-Backbone interact. energy: 1.595 local terms energy: -55.698938 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: 6.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -306.355757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.355757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.355757 (E_RNA) where: Base-Base interactions energy: -204.055 where: short stacking energy: -83.203 Base-Backbone interact. energy: -0.270 local terms energy: -102.031291 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -265.028221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.028221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.028221 (E_RNA) where: Base-Base interactions energy: -174.225 where: short stacking energy: -93.278 Base-Backbone interact. energy: -0.109 local terms energy: -90.694231 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -22.471 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: 1 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -248.602687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.602687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.602687 (E_RNA) where: Base-Base interactions energy: -160.852 where: short stacking energy: -65.518 Base-Backbone interact. energy: -0.464 local terms energy: -87.286575 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -237.081144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.081144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.081144 (E_RNA) where: Base-Base interactions energy: -152.379 where: short stacking energy: -71.938 Base-Backbone interact. energy: -0.126 local terms energy: -84.575986 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -14.796 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: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -196.952930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.952930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.952930 (E_RNA) where: Base-Base interactions energy: -118.209 where: short stacking energy: -59.209 Base-Backbone interact. energy: 0.871 local terms energy: -79.615122 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -9.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -164.306562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.306562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.306562 (E_RNA) where: Base-Base interactions energy: -94.693 where: short stacking energy: -48.153 Base-Backbone interact. energy: -0.404 local terms energy: -69.209147 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -85.746012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.746012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.746012 (E_RNA) where: Base-Base interactions energy: -17.073 where: short stacking energy: -17.073 Base-Backbone interact. energy: -0.264 local terms energy: -68.409760 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -15.002 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: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -82.012666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.012666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.012666 (E_RNA) where: Base-Base interactions energy: -29.600 where: short stacking energy: -21.235 Base-Backbone interact. energy: -0.096 local terms energy: -52.316655 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -8.031 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: 2.247 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: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -300.134750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.134750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.134750 (E_RNA) where: Base-Base interactions energy: -198.761 where: short stacking energy: -86.659 Base-Backbone interact. energy: -0.659 local terms energy: -100.714944 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -13.701 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: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -250.243106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.243106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.243106 (E_RNA) where: Base-Base interactions energy: -157.188 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.089 local terms energy: -92.965411 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -256.661621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.661621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.661621 (E_RNA) where: Base-Base interactions energy: -166.457 where: short stacking energy: -70.412 Base-Backbone interact. energy: -0.737 local terms energy: -89.467856 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -240.668965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.668965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.668965 (E_RNA) where: Base-Base interactions energy: -154.721 where: short stacking energy: -77.232 Base-Backbone interact. energy: -0.192 local terms energy: -85.756311 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -177.251025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.251025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.251025 (E_RNA) where: Base-Base interactions energy: -109.591 where: short stacking energy: -49.852 Base-Backbone interact. energy: 1.461 local terms energy: -69.121142 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -10.018 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: 468 Temperature: 1.221429 Total energy: -163.747667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.747667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.747667 (E_RNA) where: Base-Base interactions energy: -98.920 where: short stacking energy: -33.417 Base-Backbone interact. energy: -0.613 local terms energy: -64.214731 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: 2.688 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: 4 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -106.906429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.906429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.906429 (E_RNA) where: Base-Base interactions energy: -37.424 where: short stacking energy: -37.424 Base-Backbone interact. energy: -0.227 local terms energy: -69.255383 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -74.277174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.277174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.277174 (E_RNA) where: Base-Base interactions energy: -19.269 where: short stacking energy: -19.269 Base-Backbone interact. energy: 0.560 local terms energy: -55.568223 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: 2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -304.778523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.778523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.778523 (E_RNA) where: Base-Base interactions energy: -200.491 where: short stacking energy: -91.837 Base-Backbone interact. energy: -1.337 local terms energy: -102.950180 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -24.219 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: 469 Temperature: 0.964286 Total energy: -269.024691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.024691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.024691 (E_RNA) where: Base-Base interactions energy: -178.533 where: short stacking energy: -73.449 Base-Backbone interact. energy: -0.024 local terms energy: -90.467540 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -245.204373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.204373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.204373 (E_RNA) where: Base-Base interactions energy: -155.215 where: short stacking energy: -66.066 Base-Backbone interact. energy: -0.632 local terms energy: -89.357347 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -17.671 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: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -253.696025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.696025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.696025 (E_RNA) where: Base-Base interactions energy: -165.013 where: short stacking energy: -69.111 Base-Backbone interact. energy: -0.403 local terms energy: -88.279488 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -11.785 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: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -220.769844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.769844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.769844 (E_RNA) where: Base-Base interactions energy: -137.998 where: short stacking energy: -49.808 Base-Backbone interact. energy: -0.980 local terms energy: -81.792302 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -142.885390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.885390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.885390 (E_RNA) where: Base-Base interactions energy: -81.247 where: short stacking energy: -40.648 Base-Backbone interact. energy: -0.201 local terms energy: -61.437258 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -6.909 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: 4 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -96.881206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.881206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.881206 (E_RNA) where: Base-Base interactions energy: -33.018 where: short stacking energy: -33.018 Base-Backbone interact. energy: -0.156 local terms energy: -63.706817 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -84.660855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.660855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.660855 (E_RNA) where: Base-Base interactions energy: -23.455 where: short stacking energy: -20.761 Base-Backbone interact. energy: -0.392 local terms energy: -60.814491 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: 0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -299.724766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.724766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.724766 (E_RNA) where: Base-Base interactions energy: -196.442 where: short stacking energy: -88.614 Base-Backbone interact. energy: 0.581 local terms energy: -103.864111 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -10.605 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: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -264.799225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.799225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.799225 (E_RNA) where: Base-Base interactions energy: -159.856 where: short stacking energy: -74.150 Base-Backbone interact. energy: -0.089 local terms energy: -104.854495 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -254.812375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.812375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.812375 (E_RNA) where: Base-Base interactions energy: -162.995 where: short stacking energy: -76.544 Base-Backbone interact. energy: 0.411 local terms energy: -92.229020 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -238.630606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.630606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.630606 (E_RNA) where: Base-Base interactions energy: -152.978 where: short stacking energy: -68.628 Base-Backbone interact. energy: -0.211 local terms energy: -85.442066 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -14.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -195.890075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.890075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.890075 (E_RNA) where: Base-Base interactions energy: -120.575 where: short stacking energy: -50.722 Base-Backbone interact. energy: -0.333 local terms energy: -74.981746 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -149.103943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.103943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.103943 (E_RNA) where: Base-Base interactions energy: -83.956 where: short stacking energy: -41.211 Base-Backbone interact. energy: -0.463 local terms energy: -64.685404 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -105.606543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.606543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.606543 (E_RNA) where: Base-Base interactions energy: -48.777 where: short stacking energy: -48.777 Base-Backbone interact. energy: 0.935 local terms energy: -57.765248 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -72.505604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.505604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.505604 (E_RNA) where: Base-Base interactions energy: -20.152 where: short stacking energy: -17.067 Base-Backbone interact. energy: 0.944 local terms energy: -53.297541 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: 3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -309.159222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.159222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.159222 (E_RNA) where: Base-Base interactions energy: -202.400 where: short stacking energy: -94.210 Base-Backbone interact. energy: -0.864 local terms energy: -105.894484 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -16.476 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: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -276.428173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.428173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.428173 (E_RNA) where: Base-Base interactions energy: -181.693 where: short stacking energy: -79.123 Base-Backbone interact. energy: -0.595 local terms energy: -94.139600 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -13.402 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: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -277.509733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.509733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.509733 (E_RNA) where: Base-Base interactions energy: -177.265 where: short stacking energy: -77.116 Base-Backbone interact. energy: -0.080 local terms energy: -100.165396 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -14.467 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: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -233.452811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.452811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.452811 (E_RNA) where: Base-Base interactions energy: -152.792 where: short stacking energy: -67.306 Base-Backbone interact. energy: -0.315 local terms energy: -80.345604 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -11.550 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: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -191.616583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.616583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.616583 (E_RNA) where: Base-Base interactions energy: -121.501 where: short stacking energy: -51.980 Base-Backbone interact. energy: -0.108 local terms energy: -70.007287 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -145.262934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.262934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.262934 (E_RNA) where: Base-Base interactions energy: -75.845 where: short stacking energy: -26.445 Base-Backbone interact. energy: -1.193 local terms energy: -68.224940 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: 2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -74.595152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.595152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.595152 (E_RNA) where: Base-Base interactions energy: -22.680 where: short stacking energy: -21.810 Base-Backbone interact. energy: -0.305 local terms energy: -51.610635 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: 3.070 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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -88.634514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.634514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.634514 (E_RNA) where: Base-Base interactions energy: -33.526 where: short stacking energy: -26.091 Base-Backbone interact. energy: 0.593 local terms energy: -55.701863 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -7.733 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: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -300.159158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.159158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.159158 (E_RNA) where: Base-Base interactions energy: -199.370 where: short stacking energy: -93.783 Base-Backbone interact. energy: -1.297 local terms energy: -99.492511 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -262.603873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.603873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.603873 (E_RNA) where: Base-Base interactions energy: -179.026 where: short stacking energy: -76.712 Base-Backbone interact. energy: -0.181 local terms energy: -83.396484 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -13.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -240.451058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.451058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.451058 (E_RNA) where: Base-Base interactions energy: -153.007 where: short stacking energy: -70.719 Base-Backbone interact. energy: -0.525 local terms energy: -86.919107 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -14.766 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: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -257.828299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.828299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.828299 (E_RNA) where: Base-Base interactions energy: -175.869 where: short stacking energy: -82.941 Base-Backbone interact. energy: -0.059 local terms energy: -81.900506 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -191.226076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.226076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.226076 (E_RNA) where: Base-Base interactions energy: -111.102 where: short stacking energy: -52.175 Base-Backbone interact. energy: -0.985 local terms energy: -79.138414 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -155.481589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.481589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.481589 (E_RNA) where: Base-Base interactions energy: -84.679 where: short stacking energy: -50.846 Base-Backbone interact. energy: -0.058 local terms energy: -70.744370 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -4.333 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: 4 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -93.220816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.220816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.220816 (E_RNA) where: Base-Base interactions energy: -33.398 where: short stacking energy: -32.215 Base-Backbone interact. energy: 0.170 local terms energy: -59.992708 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -74.180141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.180141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.180141 (E_RNA) where: Base-Base interactions energy: -30.151 where: short stacking energy: -25.379 Base-Backbone interact. energy: -0.887 local terms energy: -43.142195 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -7.233 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: 5.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -306.928312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.928312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.928312 (E_RNA) where: Base-Base interactions energy: -203.059 where: short stacking energy: -97.158 Base-Backbone interact. energy: -0.369 local terms energy: -103.500374 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -16.740 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: 473 Temperature: 0.964286 Total energy: -266.457185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.457185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.457185 (E_RNA) where: Base-Base interactions energy: -171.759 where: short stacking energy: -76.142 Base-Backbone interact. energy: 0.973 local terms energy: -95.671203 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -243.183279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.183279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.183279 (E_RNA) where: Base-Base interactions energy: -156.478 where: short stacking energy: -78.340 Base-Backbone interact. energy: 0.772 local terms energy: -87.477275 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -258.595345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.595345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.595345 (E_RNA) where: Base-Base interactions energy: -174.376 where: short stacking energy: -75.316 Base-Backbone interact. energy: -0.273 local terms energy: -83.945879 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -204.849116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.849116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.849116 (E_RNA) where: Base-Base interactions energy: -123.807 where: short stacking energy: -54.416 Base-Backbone interact. energy: -1.097 local terms energy: -79.944923 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -9.439 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: 4 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -96.472847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.472847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.472847 (E_RNA) where: Base-Base interactions energy: -29.526 where: short stacking energy: -28.340 Base-Backbone interact. energy: 0.875 local terms energy: -67.821715 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -144.026112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.026112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.026112 (E_RNA) where: Base-Base interactions energy: -70.102 where: short stacking energy: -40.585 Base-Backbone interact. energy: -0.089 local terms energy: -73.835150 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -11.010 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -72.040283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.040283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.040283 (E_RNA) where: Base-Base interactions energy: -22.898 where: short stacking energy: -17.717 Base-Backbone interact. energy: -1.230 local terms energy: -47.912553 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -2.087 tors. eta vs tors. theta energy: 6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -305.834725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.834725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.834725 (E_RNA) where: Base-Base interactions energy: -208.266 where: short stacking energy: -98.102 Base-Backbone interact. energy: 0.359 local terms energy: -97.927929 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -258.397339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.397339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.397339 (E_RNA) where: Base-Base interactions energy: -171.870 where: short stacking energy: -74.687 Base-Backbone interact. energy: 0.132 local terms energy: -86.659298 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -259.907403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.907403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.907403 (E_RNA) where: Base-Base interactions energy: -173.290 where: short stacking energy: -76.845 Base-Backbone interact. energy: -0.360 local terms energy: -86.257307 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -242.831766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.831766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.831766 (E_RNA) where: Base-Base interactions energy: -155.992 where: short stacking energy: -64.487 Base-Backbone interact. energy: 0.193 local terms energy: -87.032539 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -15.969 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: 3 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -214.308124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.308124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.308124 (E_RNA) where: Base-Base interactions energy: -129.322 where: short stacking energy: -54.738 Base-Backbone interact. energy: -2.090 local terms energy: -82.895544 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -9.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -132.494492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.494492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.494492 (E_RNA) where: Base-Base interactions energy: -52.792 where: short stacking energy: -46.354 Base-Backbone interact. energy: -0.079 local terms energy: -79.623055 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -11.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -139.067859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.067859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.067859 (E_RNA) where: Base-Base interactions energy: -76.583 where: short stacking energy: -31.120 Base-Backbone interact. energy: 0.912 local terms energy: -63.397089 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -74.838439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.838439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.838439 (E_RNA) where: Base-Base interactions energy: -13.979 where: short stacking energy: -6.624 Base-Backbone interact. energy: 1.776 local terms energy: -62.635643 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: 11.230 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: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -310.374601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.374601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.374601 (E_RNA) where: Base-Base interactions energy: -208.538 where: short stacking energy: -101.495 Base-Backbone interact. energy: -0.272 local terms energy: -101.565215 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -275.735556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.735556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.735556 (E_RNA) where: Base-Base interactions energy: -175.046 where: short stacking energy: -75.610 Base-Backbone interact. energy: -0.180 local terms energy: -100.509904 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -255.698303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.698303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.698303 (E_RNA) where: Base-Base interactions energy: -177.054 where: short stacking energy: -84.727 Base-Backbone interact. energy: -0.342 local terms energy: -78.302164 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -248.878086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.878086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.878086 (E_RNA) where: Base-Base interactions energy: -156.130 where: short stacking energy: -69.649 Base-Backbone interact. energy: -0.291 local terms energy: -92.457349 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -15.202 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: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -180.635651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.635651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.635651 (E_RNA) where: Base-Base interactions energy: -102.468 where: short stacking energy: -47.819 Base-Backbone interact. energy: -0.433 local terms energy: -77.734861 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -6.941 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: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -144.484377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.484377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.484377 (E_RNA) where: Base-Base interactions energy: -75.247 where: short stacking energy: -38.524 Base-Backbone interact. energy: 1.060 local terms energy: -70.297791 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -96.760961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.760961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.760961 (E_RNA) where: Base-Base interactions energy: -26.071 where: short stacking energy: -24.195 Base-Backbone interact. energy: -0.203 local terms energy: -70.486588 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -4.198 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: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -87.688197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.688197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.688197 (E_RNA) where: Base-Base interactions energy: -20.650 where: short stacking energy: -19.439 Base-Backbone interact. energy: -0.959 local terms energy: -66.078628 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -2.534 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: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -299.682878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.682878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.682878 (E_RNA) where: Base-Base interactions energy: -198.881 where: short stacking energy: -94.957 Base-Backbone interact. energy: -0.171 local terms energy: -100.630948 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -15.477 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: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -264.350487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.350487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.350487 (E_RNA) where: Base-Base interactions energy: -172.082 where: short stacking energy: -72.408 Base-Backbone interact. energy: -0.065 local terms energy: -92.202994 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -252.014314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.014314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.014314 (E_RNA) where: Base-Base interactions energy: -153.359 where: short stacking energy: -66.554 Base-Backbone interact. energy: -1.391 local terms energy: -97.264046 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -227.946352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.946352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.946352 (E_RNA) where: Base-Base interactions energy: -145.306 where: short stacking energy: -64.353 Base-Backbone interact. energy: -0.093 local terms energy: -82.547390 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -12.080 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: 3 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -206.753456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.753456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.753456 (E_RNA) where: Base-Base interactions energy: -127.699 where: short stacking energy: -60.274 Base-Backbone interact. energy: -0.963 local terms energy: -78.090993 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -12.807 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: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -140.619351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.619351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.619351 (E_RNA) where: Base-Base interactions energy: -71.300 where: short stacking energy: -34.378 Base-Backbone interact. energy: -0.150 local terms energy: -69.168855 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -3.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -92.597859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.597859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.597859 (E_RNA) where: Base-Base interactions energy: -23.360 where: short stacking energy: -18.587 Base-Backbone interact. energy: -0.381 local terms energy: -68.857553 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: 2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -99.152718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.152718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.152718 (E_RNA) where: Base-Base interactions energy: -32.676 where: short stacking energy: -31.618 Base-Backbone interact. energy: -0.608 local terms energy: -65.868823 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -303.513686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.513686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.513686 (E_RNA) where: Base-Base interactions energy: -205.748 where: short stacking energy: -90.297 Base-Backbone interact. energy: 2.036 local terms energy: -99.801458 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -248.028414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.028414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.028414 (E_RNA) where: Base-Base interactions energy: -150.422 where: short stacking energy: -70.001 Base-Backbone interact. energy: -0.779 local terms energy: -96.827875 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -16.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -254.967981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.967981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.967981 (E_RNA) where: Base-Base interactions energy: -169.211 where: short stacking energy: -68.946 Base-Backbone interact. energy: -0.089 local terms energy: -85.668068 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -229.519820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.519820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.519820 (E_RNA) where: Base-Base interactions energy: -152.378 where: short stacking energy: -58.425 Base-Backbone interact. energy: -0.345 local terms energy: -76.796033 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -196.585906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.585906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.585906 (E_RNA) where: Base-Base interactions energy: -122.698 where: short stacking energy: -61.336 Base-Backbone interact. energy: -0.468 local terms energy: -73.420330 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -13.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -155.753031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.753031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.753031 (E_RNA) where: Base-Base interactions energy: -86.339 where: short stacking energy: -45.450 Base-Backbone interact. energy: 0.318 local terms energy: -69.732072 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -7.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -101.694818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.694818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.694818 (E_RNA) where: Base-Base interactions energy: -37.453 where: short stacking energy: -32.548 Base-Backbone interact. energy: -0.762 local terms energy: -63.480034 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -85.618809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.618809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.618809 (E_RNA) where: Base-Base interactions energy: -29.047 where: short stacking energy: -18.790 Base-Backbone interact. energy: -0.339 local terms energy: -56.233524 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: 5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -305.733021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.733021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.733021 (E_RNA) where: Base-Base interactions energy: -201.858 where: short stacking energy: -96.781 Base-Backbone interact. energy: 1.709 local terms energy: -105.584037 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -28.260 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: 2 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -267.299951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.299951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.299951 (E_RNA) where: Base-Base interactions energy: -173.086 where: short stacking energy: -65.227 Base-Backbone interact. energy: -1.278 local terms energy: -92.936138 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -256.359297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.359297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.359297 (E_RNA) where: Base-Base interactions energy: -175.431 where: short stacking energy: -78.985 Base-Backbone interact. energy: -0.043 local terms energy: -80.884788 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -15.690 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: 6 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -232.193301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.193301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.193301 (E_RNA) where: Base-Base interactions energy: -156.534 where: short stacking energy: -72.285 Base-Backbone interact. energy: -0.624 local terms energy: -75.035673 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -217.528911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.528911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.528911 (E_RNA) where: Base-Base interactions energy: -137.151 where: short stacking energy: -59.931 Base-Backbone interact. energy: -1.195 local terms energy: -79.182799 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -4.838 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: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -144.967447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.967447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.967447 (E_RNA) where: Base-Base interactions energy: -78.090 where: short stacking energy: -34.458 Base-Backbone interact. energy: -0.445 local terms energy: -66.431615 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: 1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -82.229159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.229159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.229159 (E_RNA) where: Base-Base interactions energy: -21.709 where: short stacking energy: -16.707 Base-Backbone interact. energy: 0.565 local terms energy: -61.085016 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: 3.715 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: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -98.019508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.019508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.019508 (E_RNA) where: Base-Base interactions energy: -41.707 where: short stacking energy: -24.759 Base-Backbone interact. energy: -0.050 local terms energy: -56.262241 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -3.275 tors. eta vs tors. theta energy: 0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -315.073043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.073043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.073043 (E_RNA) where: Base-Base interactions energy: -206.167 where: short stacking energy: -96.509 Base-Backbone interact. energy: -0.190 local terms energy: -108.715746 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -25.093 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: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -270.639111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.639111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.639111 (E_RNA) where: Base-Base interactions energy: -180.146 where: short stacking energy: -79.550 Base-Backbone interact. energy: 0.028 local terms energy: -90.520926 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -243.972596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.972596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.972596 (E_RNA) where: Base-Base interactions energy: -146.127 where: short stacking energy: -59.281 Base-Backbone interact. energy: -1.854 local terms energy: -95.991659 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -221.619763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.619763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.619763 (E_RNA) where: Base-Base interactions energy: -124.975 where: short stacking energy: -62.774 Base-Backbone interact. energy: -0.411 local terms energy: -96.233811 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -14.263 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: 6 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -221.099453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.099453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.099453 (E_RNA) where: Base-Base interactions energy: -139.474 where: short stacking energy: -61.191 Base-Backbone interact. energy: -0.103 local terms energy: -81.522085 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -18.047 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: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -141.580185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.580185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.580185 (E_RNA) where: Base-Base interactions energy: -78.103 where: short stacking energy: -38.120 Base-Backbone interact. energy: 0.569 local terms energy: -64.045571 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -80.267280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.267280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.267280 (E_RNA) where: Base-Base interactions energy: -21.798 where: short stacking energy: -19.445 Base-Backbone interact. energy: -0.087 local terms energy: -58.382603 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: 4.111 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: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -84.515420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.515420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.515420 (E_RNA) where: Base-Base interactions energy: -24.819 where: short stacking energy: -24.819 Base-Backbone interact. energy: -0.360 local terms energy: -59.336045 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: 3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -314.988363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.988363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.988363 (E_RNA) where: Base-Base interactions energy: -209.817 where: short stacking energy: -100.212 Base-Backbone interact. energy: 0.634 local terms energy: -105.805480 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -15.839 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: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -265.673206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.673206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.673206 (E_RNA) where: Base-Base interactions energy: -175.629 where: short stacking energy: -82.695 Base-Backbone interact. energy: -0.500 local terms energy: -89.543997 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -251.627907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.627907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.627907 (E_RNA) where: Base-Base interactions energy: -156.092 where: short stacking energy: -70.019 Base-Backbone interact. energy: -0.928 local terms energy: -94.607120 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -219.860395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.860395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.860395 (E_RNA) where: Base-Base interactions energy: -136.104 where: short stacking energy: -55.244 Base-Backbone interact. energy: 0.594 local terms energy: -84.349920 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -13.060 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: 6 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -222.728116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.728116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.728116 (E_RNA) where: Base-Base interactions energy: -133.899 where: short stacking energy: -60.844 Base-Backbone interact. energy: 0.199 local terms energy: -89.027709 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -16.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -136.829446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.829446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.829446 (E_RNA) where: Base-Base interactions energy: -77.977 where: short stacking energy: -41.712 Base-Backbone interact. energy: -0.946 local terms energy: -57.906556 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -7.162 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -89.340660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.340660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.340660 (E_RNA) where: Base-Base interactions energy: -24.101 where: short stacking energy: -20.014 Base-Backbone interact. energy: -1.058 local terms energy: -64.181645 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -12.078 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: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -79.075050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.075050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.075050 (E_RNA) where: Base-Base interactions energy: -23.962 where: short stacking energy: -21.303 Base-Backbone interact. energy: -1.647 local terms energy: -53.465565 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -1.882 tors. eta vs tors. theta energy: 1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -310.833692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.833692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.833692 (E_RNA) where: Base-Base interactions energy: -204.852 where: short stacking energy: -103.566 Base-Backbone interact. energy: -0.171 local terms energy: -105.810514 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -16.760 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: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -267.558388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.558388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.558388 (E_RNA) where: Base-Base interactions energy: -180.877 where: short stacking energy: -81.622 Base-Backbone interact. energy: -0.043 local terms energy: -86.637840 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -245.311415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.311415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.311415 (E_RNA) where: Base-Base interactions energy: -156.550 where: short stacking energy: -69.907 Base-Backbone interact. energy: -0.351 local terms energy: -88.410399 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -17.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -211.162376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.162376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.162376 (E_RNA) where: Base-Base interactions energy: -123.185 where: short stacking energy: -55.814 Base-Backbone interact. energy: -0.075 local terms energy: -87.902046 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -13.230 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: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -198.454765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.454765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.454765 (E_RNA) where: Base-Base interactions energy: -123.598 where: short stacking energy: -65.084 Base-Backbone interact. energy: 0.374 local terms energy: -75.230061 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -151.738792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.738792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.738792 (E_RNA) where: Base-Base interactions energy: -99.658 where: short stacking energy: -44.978 Base-Backbone interact. energy: -0.372 local terms energy: -51.708316 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: 1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -112.333276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.333276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.333276 (E_RNA) where: Base-Base interactions energy: -42.836 where: short stacking energy: -39.215 Base-Backbone interact. energy: -0.451 local terms energy: -69.046289 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: 1.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -82.416457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.416457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.416457 (E_RNA) where: Base-Base interactions energy: -18.188 where: short stacking energy: -18.188 Base-Backbone interact. energy: 1.989 local terms energy: -66.217415 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: 5.056 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: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -310.672191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.672191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.672191 (E_RNA) where: Base-Base interactions energy: -204.254 where: short stacking energy: -100.737 Base-Backbone interact. energy: -0.777 local terms energy: -105.641927 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -27.594 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: 1 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -267.413171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.413171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.413171 (E_RNA) where: Base-Base interactions energy: -168.506 where: short stacking energy: -61.960 Base-Backbone interact. energy: -0.820 local terms energy: -98.086734 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -250.040297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.040297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.040297 (E_RNA) where: Base-Base interactions energy: -164.479 where: short stacking energy: -77.913 Base-Backbone interact. energy: -0.133 local terms energy: -85.428136 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -227.458648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.458648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.458648 (E_RNA) where: Base-Base interactions energy: -139.074 where: short stacking energy: -56.820 Base-Backbone interact. energy: -0.127 local terms energy: -88.258503 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -211.833747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.833747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.833747 (E_RNA) where: Base-Base interactions energy: -135.547 where: short stacking energy: -59.079 Base-Backbone interact. energy: 1.992 local terms energy: -78.279007 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -14.854 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: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -128.222224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.222224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.222224 (E_RNA) where: Base-Base interactions energy: -65.795 where: short stacking energy: -28.265 Base-Backbone interact. energy: 0.703 local terms energy: -63.130426 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -7.234 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: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -93.258107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.258107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.258107 (E_RNA) where: Base-Base interactions energy: -27.605 where: short stacking energy: -27.605 Base-Backbone interact. energy: -0.231 local terms energy: -65.422430 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -90.053645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.053645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.053645 (E_RNA) where: Base-Base interactions energy: -39.165 where: short stacking energy: -21.688 Base-Backbone interact. energy: 1.551 local terms energy: -52.439579 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: 7.970 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: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -311.825783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.825783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.825783 (E_RNA) where: Base-Base interactions energy: -203.140 where: short stacking energy: -100.287 Base-Backbone interact. energy: 1.632 local terms energy: -110.317441 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -266.596826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.596826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.596826 (E_RNA) where: Base-Base interactions energy: -169.724 where: short stacking energy: -68.066 Base-Backbone interact. energy: -1.098 local terms energy: -95.774736 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -264.691000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.691000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.691000 (E_RNA) where: Base-Base interactions energy: -172.578 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.509 local terms energy: -91.604505 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -245.383736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.383736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.383736 (E_RNA) where: Base-Base interactions energy: -154.548 where: short stacking energy: -61.110 Base-Backbone interact. energy: -0.652 local terms energy: -90.183853 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -213.511890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.511890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.511890 (E_RNA) where: Base-Base interactions energy: -128.185 where: short stacking energy: -59.408 Base-Backbone interact. energy: -0.259 local terms energy: -85.067936 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -14.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -145.863402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.863402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.863402 (E_RNA) where: Base-Base interactions energy: -77.476 where: short stacking energy: -36.730 Base-Backbone interact. energy: -0.188 local terms energy: -68.198803 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -94.067185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.067185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.067185 (E_RNA) where: Base-Base interactions energy: -31.217 where: short stacking energy: -28.471 Base-Backbone interact. energy: -0.186 local terms energy: -62.664460 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -3.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -78.243043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.243043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.243043 (E_RNA) where: Base-Base interactions energy: -19.113 where: short stacking energy: -17.785 Base-Backbone interact. energy: -0.378 local terms energy: -58.751751 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: 3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -309.630053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.630053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.630053 (E_RNA) where: Base-Base interactions energy: -198.153 where: short stacking energy: -94.551 Base-Backbone interact. energy: -0.188 local terms energy: -111.289652 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -29.055 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: 1 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -274.569735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.569735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.569735 (E_RNA) where: Base-Base interactions energy: -179.870 where: short stacking energy: -79.919 Base-Backbone interact. energy: 1.156 local terms energy: -95.856479 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -255.651703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.651703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.651703 (E_RNA) where: Base-Base interactions energy: -165.161 where: short stacking energy: -76.538 Base-Backbone interact. energy: -0.700 local terms energy: -89.790045 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -12.850 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: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -221.080087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.080087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.080087 (E_RNA) where: Base-Base interactions energy: -137.736 where: short stacking energy: -59.613 Base-Backbone interact. energy: 0.500 local terms energy: -83.843717 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -9.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -224.166942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.166942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.166942 (E_RNA) where: Base-Base interactions energy: -145.837 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.061 local terms energy: -78.269311 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -13.415 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: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -147.175831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.175831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.175831 (E_RNA) where: Base-Base interactions energy: -85.715 where: short stacking energy: -34.777 Base-Backbone interact. energy: -0.565 local terms energy: -60.895676 where: bonds (distance) C4'-P energy: -8.626 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -4.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -105.531581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.531581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.531581 (E_RNA) where: Base-Base interactions energy: -33.113 where: short stacking energy: -33.414 Base-Backbone interact. energy: -0.146 local terms energy: -72.272562 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -4.477 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: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -82.163858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.163858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.163858 (E_RNA) where: Base-Base interactions energy: -32.104 where: short stacking energy: -26.906 Base-Backbone interact. energy: 0.592 local terms energy: -50.652769 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -4.260 tors. eta vs tors. theta energy: 1.442 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: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -308.208005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.208005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.208005 (E_RNA) where: Base-Base interactions energy: -200.239 where: short stacking energy: -98.005 Base-Backbone interact. energy: -0.202 local terms energy: -107.766410 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -267.312562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.312562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.312562 (E_RNA) where: Base-Base interactions energy: -184.186 where: short stacking energy: -71.773 Base-Backbone interact. energy: -0.561 local terms energy: -82.565279 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -6.165 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: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -250.094931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.094931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.094931 (E_RNA) where: Base-Base interactions energy: -166.821 where: short stacking energy: -76.000 Base-Backbone interact. energy: -0.029 local terms energy: -83.245241 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -236.809038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.809038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.809038 (E_RNA) where: Base-Base interactions energy: -150.630 where: short stacking energy: -68.344 Base-Backbone interact. energy: -0.319 local terms energy: -85.860343 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -226.012012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.012012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.012012 (E_RNA) where: Base-Base interactions energy: -144.472 where: short stacking energy: -59.607 Base-Backbone interact. energy: -0.133 local terms energy: -81.407407 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -152.973386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.973386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.973386 (E_RNA) where: Base-Base interactions energy: -70.442 where: short stacking energy: -43.451 Base-Backbone interact. energy: -0.097 local terms energy: -82.433736 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -10.886 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: 5 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -81.470133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.470133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.470133 (E_RNA) where: Base-Base interactions energy: -26.383 where: short stacking energy: -13.873 Base-Backbone interact. energy: -1.307 local terms energy: -53.779543 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: 7.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -87.105898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.105898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.105898 (E_RNA) where: Base-Base interactions energy: -38.071 where: short stacking energy: -37.714 Base-Backbone interact. energy: -0.399 local terms energy: -48.636011 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -2.936 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -2.451 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: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -313.926761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.926761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.926761 (E_RNA) where: Base-Base interactions energy: -204.444 where: short stacking energy: -96.660 Base-Backbone interact. energy: -1.140 local terms energy: -108.343111 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -14.452 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: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -271.697233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.697233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.697233 (E_RNA) where: Base-Base interactions energy: -178.259 where: short stacking energy: -67.225 Base-Backbone interact. energy: 0.861 local terms energy: -94.298777 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -241.557856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.557856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.557856 (E_RNA) where: Base-Base interactions energy: -154.152 where: short stacking energy: -78.713 Base-Backbone interact. energy: -2.108 local terms energy: -85.298169 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -237.672134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.672134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.672134 (E_RNA) where: Base-Base interactions energy: -148.120 where: short stacking energy: -71.833 Base-Backbone interact. energy: -0.498 local terms energy: -89.054497 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -12.401 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: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -190.146755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.146755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.146755 (E_RNA) where: Base-Base interactions energy: -120.701 where: short stacking energy: -46.302 Base-Backbone interact. energy: -0.963 local terms energy: -68.483050 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -10.864 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: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -137.546792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.546792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.546792 (E_RNA) where: Base-Base interactions energy: -82.825 where: short stacking energy: -35.203 Base-Backbone interact. energy: -0.849 local terms energy: -53.872243 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -5.395 tors. eta vs tors. theta energy: 0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -109.637366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.637366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.637366 (E_RNA) where: Base-Base interactions energy: -35.748 where: short stacking energy: -35.588 Base-Backbone interact. energy: 1.281 local terms energy: -75.170138 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -86.486984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.486984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.486984 (E_RNA) where: Base-Base interactions energy: -27.800 where: short stacking energy: -28.775 Base-Backbone interact. energy: 1.475 local terms energy: -60.161860 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -0.438 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: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -305.886902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.886902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.886902 (E_RNA) where: Base-Base interactions energy: -199.110 where: short stacking energy: -93.748 Base-Backbone interact. energy: -0.258 local terms energy: -106.518921 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -29.536 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: 3 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -239.168667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.168667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.168667 (E_RNA) where: Base-Base interactions energy: -146.418 where: short stacking energy: -60.334 Base-Backbone interact. energy: -1.693 local terms energy: -91.057125 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -11.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -250.898055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.898055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.898055 (E_RNA) where: Base-Base interactions energy: -164.856 where: short stacking energy: -72.242 Base-Backbone interact. energy: -0.057 local terms energy: -85.984365 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -211.707016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.707016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.707016 (E_RNA) where: Base-Base interactions energy: -133.021 where: short stacking energy: -52.815 Base-Backbone interact. energy: -0.427 local terms energy: -78.259926 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -15.202 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: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -234.179637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.179637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.179637 (E_RNA) where: Base-Base interactions energy: -147.202 where: short stacking energy: -64.515 Base-Backbone interact. energy: -0.277 local terms energy: -86.700410 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -150.452249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.452249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.452249 (E_RNA) where: Base-Base interactions energy: -82.219 where: short stacking energy: -50.618 Base-Backbone interact. energy: -0.006 local terms energy: -68.226515 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -93.753778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.753778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.753778 (E_RNA) where: Base-Base interactions energy: -35.347 where: short stacking energy: -27.411 Base-Backbone interact. energy: -0.151 local terms energy: -58.256160 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -86.079825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.079825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.079825 (E_RNA) where: Base-Base interactions energy: -23.159 where: short stacking energy: -23.194 Base-Backbone interact. energy: -0.166 local terms energy: -62.753904 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: 2.989 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: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -302.915955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.915955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.915955 (E_RNA) where: Base-Base interactions energy: -198.767 where: short stacking energy: -85.028 Base-Backbone interact. energy: -2.697 local terms energy: -101.451980 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -12.578 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: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -255.557042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.557042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.557042 (E_RNA) where: Base-Base interactions energy: -158.077 where: short stacking energy: -78.215 Base-Backbone interact. energy: -0.131 local terms energy: -97.349529 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -19.986 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: 1 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -250.968101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.968101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.968101 (E_RNA) where: Base-Base interactions energy: -161.954 where: short stacking energy: -62.872 Base-Backbone interact. energy: -0.141 local terms energy: -88.872724 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -236.214314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.214314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.214314 (E_RNA) where: Base-Base interactions energy: -145.558 where: short stacking energy: -62.715 Base-Backbone interact. energy: -0.241 local terms energy: -90.415411 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -236.130680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.130680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.130680 (E_RNA) where: Base-Base interactions energy: -156.006 where: short stacking energy: -65.271 Base-Backbone interact. energy: -0.194 local terms energy: -79.930106 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -157.183425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.183425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.183425 (E_RNA) where: Base-Base interactions energy: -73.073 where: short stacking energy: -34.158 Base-Backbone interact. energy: -0.817 local terms energy: -83.293607 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -96.581189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.581189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.581189 (E_RNA) where: Base-Base interactions energy: -35.426 where: short stacking energy: -26.825 Base-Backbone interact. energy: -0.151 local terms energy: -61.004752 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -86.959035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.959035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.959035 (E_RNA) where: Base-Base interactions energy: -27.955 where: short stacking energy: -27.260 Base-Backbone interact. energy: 2.104 local terms energy: -61.107916 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -312.823215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.823215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.823215 (E_RNA) where: Base-Base interactions energy: -208.015 where: short stacking energy: -97.337 Base-Backbone interact. energy: -0.418 local terms energy: -104.390025 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -262.970508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.970508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.970508 (E_RNA) where: Base-Base interactions energy: -174.074 where: short stacking energy: -72.746 Base-Backbone interact. energy: -0.032 local terms energy: -88.864457 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -12.449 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: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -247.368256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.368256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.368256 (E_RNA) where: Base-Base interactions energy: -155.477 where: short stacking energy: -78.859 Base-Backbone interact. energy: -0.913 local terms energy: -90.977422 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -257.466323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.466323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.466323 (E_RNA) where: Base-Base interactions energy: -170.107 where: short stacking energy: -77.712 Base-Backbone interact. energy: -0.302 local terms energy: -87.057209 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -244.223921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.223921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.223921 (E_RNA) where: Base-Base interactions energy: -154.238 where: short stacking energy: -72.507 Base-Backbone interact. energy: -0.158 local terms energy: -89.827908 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -11.289 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: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -151.639432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.639432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.639432 (E_RNA) where: Base-Base interactions energy: -75.510 where: short stacking energy: -36.017 Base-Backbone interact. energy: -0.648 local terms energy: -75.482087 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -80.192905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.192905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.192905 (E_RNA) where: Base-Base interactions energy: -20.268 where: short stacking energy: -19.059 Base-Backbone interact. energy: 0.656 local terms energy: -60.581843 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: 5.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -85.393692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.393692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.393692 (E_RNA) where: Base-Base interactions energy: -28.086 where: short stacking energy: -22.223 Base-Backbone interact. energy: 0.574 local terms energy: -57.881271 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -9.154 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: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -313.918426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.918426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.918426 (E_RNA) where: Base-Base interactions energy: -212.138 where: short stacking energy: -92.428 Base-Backbone interact. energy: -0.525 local terms energy: -101.256168 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -14.620 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: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -258.655107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.655107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.655107 (E_RNA) where: Base-Base interactions energy: -158.353 where: short stacking energy: -67.231 Base-Backbone interact. energy: -0.006 local terms energy: -100.295629 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -246.511578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.511578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.511578 (E_RNA) where: Base-Base interactions energy: -164.571 where: short stacking energy: -71.062 Base-Backbone interact. energy: -0.052 local terms energy: -81.888202 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -10.409 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -236.083155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.083155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.083155 (E_RNA) where: Base-Base interactions energy: -159.029 where: short stacking energy: -63.007 Base-Backbone interact. energy: -0.187 local terms energy: -76.866759 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -11.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -241.892485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.892485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.892485 (E_RNA) where: Base-Base interactions energy: -153.099 where: short stacking energy: -69.683 Base-Backbone interact. energy: -0.211 local terms energy: -88.582671 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -166.577713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.577713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.577713 (E_RNA) where: Base-Base interactions energy: -89.251 where: short stacking energy: -48.698 Base-Backbone interact. energy: -0.546 local terms energy: -76.780423 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -3.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -85.584060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.584060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.584060 (E_RNA) where: Base-Base interactions energy: -31.383 where: short stacking energy: -30.957 Base-Backbone interact. energy: -0.227 local terms energy: -53.973678 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -10.333 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: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -83.298316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.298316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.298316 (E_RNA) where: Base-Base interactions energy: -20.957 where: short stacking energy: -20.957 Base-Backbone interact. energy: -0.350 local terms energy: -61.991576 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -6.938 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: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -299.890351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.890351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.890351 (E_RNA) where: Base-Base interactions energy: -195.485 where: short stacking energy: -94.656 Base-Backbone interact. energy: -0.226 local terms energy: -104.179762 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -25.121 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: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -260.394751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.394751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.394751 (E_RNA) where: Base-Base interactions energy: -171.329 where: short stacking energy: -68.735 Base-Backbone interact. energy: -0.431 local terms energy: -88.634943 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -9.641 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: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -267.053308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.053308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.053308 (E_RNA) where: Base-Base interactions energy: -173.520 where: short stacking energy: -67.725 Base-Backbone interact. energy: -0.823 local terms energy: -92.709944 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -18.599 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: 6 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -249.853082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.853082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.853082 (E_RNA) where: Base-Base interactions energy: -163.396 where: short stacking energy: -69.366 Base-Backbone interact. energy: -0.750 local terms energy: -85.706239 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -17.073 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: 491 Temperature: 1.157143 Total energy: -245.342333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.342333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.342333 (E_RNA) where: Base-Base interactions energy: -161.291 where: short stacking energy: -61.664 Base-Backbone interact. energy: 2.943 local terms energy: -86.994129 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -17.480 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: 491 Temperature: 1.221429 Total energy: -143.789329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.789329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.789329 (E_RNA) where: Base-Base interactions energy: -73.710 where: short stacking energy: -35.612 Base-Backbone interact. energy: -0.015 local terms energy: -70.064495 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -92.374880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.374880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.374880 (E_RNA) where: Base-Base interactions energy: -28.426 where: short stacking energy: -27.620 Base-Backbone interact. energy: -0.126 local terms energy: -63.822932 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: 1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -96.543240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.543240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.543240 (E_RNA) where: Base-Base interactions energy: -35.939 where: short stacking energy: -35.852 Base-Backbone interact. energy: -0.096 local terms energy: -60.508104 where: bonds (distance) C4'-P energy: -4.120 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -292.749134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.749134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.749134 (E_RNA) where: Base-Base interactions energy: -195.380 where: short stacking energy: -91.048 Base-Backbone interact. energy: -0.274 local terms energy: -97.095849 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -267.705784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.705784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.705784 (E_RNA) where: Base-Base interactions energy: -174.830 where: short stacking energy: -80.142 Base-Backbone interact. energy: -0.196 local terms energy: -92.679460 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -261.106880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.106880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.106880 (E_RNA) where: Base-Base interactions energy: -159.574 where: short stacking energy: -75.074 Base-Backbone interact. energy: -0.145 local terms energy: -101.387499 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -17.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -260.283876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.283876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.283876 (E_RNA) where: Base-Base interactions energy: -174.963 where: short stacking energy: -74.709 Base-Backbone interact. energy: -0.099 local terms energy: -85.221467 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -238.222370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.222370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.222370 (E_RNA) where: Base-Base interactions energy: -153.415 where: short stacking energy: -62.862 Base-Backbone interact. energy: -0.428 local terms energy: -84.378751 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -16.195 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: 7 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -167.902008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.902008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.902008 (E_RNA) where: Base-Base interactions energy: -89.040 where: short stacking energy: -36.714 Base-Backbone interact. energy: -0.250 local terms energy: -78.612542 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -85.223993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.223993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.223993 (E_RNA) where: Base-Base interactions energy: -29.128 where: short stacking energy: -20.769 Base-Backbone interact. energy: -0.981 local terms energy: -55.115014 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: 1.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -72.819878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.819878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.819878 (E_RNA) where: Base-Base interactions energy: -25.793 where: short stacking energy: -18.222 Base-Backbone interact. energy: -0.539 local terms energy: -46.487308 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: 9.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -309.081245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.081245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.081245 (E_RNA) where: Base-Base interactions energy: -202.047 where: short stacking energy: -92.596 Base-Backbone interact. energy: -0.817 local terms energy: -106.217025 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -266.004320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.004320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.004320 (E_RNA) where: Base-Base interactions energy: -173.340 where: short stacking energy: -64.212 Base-Backbone interact. energy: 0.918 local terms energy: -93.582454 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -253.010979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.010979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.010979 (E_RNA) where: Base-Base interactions energy: -162.184 where: short stacking energy: -69.827 Base-Backbone interact. energy: -0.374 local terms energy: -90.452383 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -235.089488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.089488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.089488 (E_RNA) where: Base-Base interactions energy: -153.519 where: short stacking energy: -60.293 Base-Backbone interact. energy: -0.103 local terms energy: -81.467924 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -15.341 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: 2 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -221.644005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.644005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.644005 (E_RNA) where: Base-Base interactions energy: -139.312 where: short stacking energy: -65.414 Base-Backbone interact. energy: -0.254 local terms energy: -82.078745 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -12.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -165.767045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.767045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.767045 (E_RNA) where: Base-Base interactions energy: -94.222 where: short stacking energy: -38.411 Base-Backbone interact. energy: 0.327 local terms energy: -71.872444 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -6.018 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: 5 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -96.977355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.977355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.977355 (E_RNA) where: Base-Base interactions energy: -39.343 where: short stacking energy: -32.726 Base-Backbone interact. energy: -0.130 local terms energy: -57.504177 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -75.662111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.662111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.662111 (E_RNA) where: Base-Base interactions energy: -16.695 where: short stacking energy: -11.199 Base-Backbone interact. energy: -0.252 local terms energy: -58.714396 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: 8.163 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: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -301.680894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.680894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.680894 (E_RNA) where: Base-Base interactions energy: -202.822 where: short stacking energy: -94.771 Base-Backbone interact. energy: -0.458 local terms energy: -98.400821 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -15.860 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: 6 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -262.692016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.692016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.692016 (E_RNA) where: Base-Base interactions energy: -168.808 where: short stacking energy: -67.274 Base-Backbone interact. energy: -0.623 local terms energy: -93.260132 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -230.693953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.693953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.693953 (E_RNA) where: Base-Base interactions energy: -152.243 where: short stacking energy: -60.858 Base-Backbone interact. energy: -0.546 local terms energy: -77.904438 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -14.274 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: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -228.408402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.408402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.408402 (E_RNA) where: Base-Base interactions energy: -150.080 where: short stacking energy: -62.514 Base-Backbone interact. energy: -0.466 local terms energy: -77.862179 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -226.965616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.965616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.965616 (E_RNA) where: Base-Base interactions energy: -138.322 where: short stacking energy: -63.162 Base-Backbone interact. energy: -0.312 local terms energy: -88.331949 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -13.379 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: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -149.605942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.605942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.605942 (E_RNA) where: Base-Base interactions energy: -75.705 where: short stacking energy: -37.466 Base-Backbone interact. energy: 0.532 local terms energy: -74.432762 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -97.145169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.145169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.145169 (E_RNA) where: Base-Base interactions energy: -36.259 where: short stacking energy: -34.481 Base-Backbone interact. energy: 5.291 local terms energy: -66.177210 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -87.080187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.080187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.080187 (E_RNA) where: Base-Base interactions energy: -28.952 where: short stacking energy: -27.860 Base-Backbone interact. energy: 1.015 local terms energy: -59.143055 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -6.238 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: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -300.084456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.084456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.084456 (E_RNA) where: Base-Base interactions energy: -192.310 where: short stacking energy: -86.881 Base-Backbone interact. energy: -0.753 local terms energy: -107.021110 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -29.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -262.308302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.308302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.308302 (E_RNA) where: Base-Base interactions energy: -167.430 where: short stacking energy: -71.251 Base-Backbone interact. energy: -0.338 local terms energy: -94.540659 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -15.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -258.742224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.742224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.742224 (E_RNA) where: Base-Base interactions energy: -169.685 where: short stacking energy: -79.051 Base-Backbone interact. energy: -0.104 local terms energy: -88.953218 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -222.374564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.374564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.374564 (E_RNA) where: Base-Base interactions energy: -137.863 where: short stacking energy: -55.800 Base-Backbone interact. energy: -1.709 local terms energy: -82.803186 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -10.968 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: 3 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -217.027881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.027881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.027881 (E_RNA) where: Base-Base interactions energy: -139.018 where: short stacking energy: -60.190 Base-Backbone interact. energy: -0.148 local terms energy: -77.862259 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -144.999768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.999768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.999768 (E_RNA) where: Base-Base interactions energy: -75.044 where: short stacking energy: -35.371 Base-Backbone interact. energy: -0.190 local terms energy: -69.765947 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -3.762 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -92.483030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.483030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.483030 (E_RNA) where: Base-Base interactions energy: -25.093 where: short stacking energy: -23.924 Base-Backbone interact. energy: -1.191 local terms energy: -66.199400 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -73.199862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.199862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.199862 (E_RNA) where: Base-Base interactions energy: -17.823 where: short stacking energy: -17.823 Base-Backbone interact. energy: -0.426 local terms energy: -54.951060 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -3.075 tors. eta vs tors. theta energy: 0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -290.650197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.650197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.650197 (E_RNA) where: Base-Base interactions energy: -188.686 where: short stacking energy: -80.778 Base-Backbone interact. energy: -0.033 local terms energy: -101.931016 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -25.008 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: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -268.227968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.227968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.227968 (E_RNA) where: Base-Base interactions energy: -172.891 where: short stacking energy: -76.248 Base-Backbone interact. energy: -0.155 local terms energy: -95.182488 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -18.090 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: 2 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -236.295840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.295840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.295840 (E_RNA) where: Base-Base interactions energy: -152.091 where: short stacking energy: -73.849 Base-Backbone interact. energy: -0.282 local terms energy: -83.923050 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -247.795174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.795174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.795174 (E_RNA) where: Base-Base interactions energy: -168.256 where: short stacking energy: -76.968 Base-Backbone interact. energy: -0.066 local terms energy: -79.473165 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -12.880 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: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -231.093509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.093509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.093509 (E_RNA) where: Base-Base interactions energy: -143.202 where: short stacking energy: -61.295 Base-Backbone interact. energy: -0.006 local terms energy: -87.885901 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -15.854 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: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -142.177006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.177006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.177006 (E_RNA) where: Base-Base interactions energy: -79.931 where: short stacking energy: -38.245 Base-Backbone interact. energy: -0.293 local terms energy: -61.952837 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -10.240 flat angles P-C4'-P energy: -12.205 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: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -84.582323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.582323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.582323 (E_RNA) where: Base-Base interactions energy: -21.580 where: short stacking energy: -21.462 Base-Backbone interact. energy: -0.299 local terms energy: -62.703021 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: 1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -88.481275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.481275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.481275 (E_RNA) where: Base-Base interactions energy: -31.192 where: short stacking energy: -15.205 Base-Backbone interact. energy: -0.320 local terms energy: -56.968372 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: 5.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -293.679439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.679439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.679439 (E_RNA) where: Base-Base interactions energy: -186.665 where: short stacking energy: -85.551 Base-Backbone interact. energy: -0.299 local terms energy: -106.716222 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -248.622667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.622667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.622667 (E_RNA) where: Base-Base interactions energy: -153.815 where: short stacking energy: -66.026 Base-Backbone interact. energy: -0.282 local terms energy: -94.525041 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -245.027742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.027742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.027742 (E_RNA) where: Base-Base interactions energy: -160.216 where: short stacking energy: -68.648 Base-Backbone interact. energy: -0.154 local terms energy: -84.657939 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -19.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -222.644955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.644955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.644955 (E_RNA) where: Base-Base interactions energy: -145.947 where: short stacking energy: -58.751 Base-Backbone interact. energy: -0.129 local terms energy: -76.568847 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -231.241723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.241723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.241723 (E_RNA) where: Base-Base interactions energy: -152.043 where: short stacking energy: -67.615 Base-Backbone interact. energy: -0.068 local terms energy: -79.130930 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -136.153066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.153066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.153066 (E_RNA) where: Base-Base interactions energy: -69.128 where: short stacking energy: -33.487 Base-Backbone interact. energy: -0.183 local terms energy: -66.842185 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -99.954922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.954922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.954922 (E_RNA) where: Base-Base interactions energy: -32.537 where: short stacking energy: -25.763 Base-Backbone interact. energy: -0.296 local terms energy: -67.121343 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -12.479 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: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -75.850924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.850924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.850924 (E_RNA) where: Base-Base interactions energy: -21.691 where: short stacking energy: -20.941 Base-Backbone interact. energy: 0.503 local terms energy: -54.662551 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: 4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -304.076731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.076731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.076731 (E_RNA) where: Base-Base interactions energy: -204.732 where: short stacking energy: -88.952 Base-Backbone interact. energy: -0.443 local terms energy: -98.901022 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -251.596692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.596692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.596692 (E_RNA) where: Base-Base interactions energy: -150.839 where: short stacking energy: -68.914 Base-Backbone interact. energy: -0.188 local terms energy: -100.570115 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -245.173095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.173095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.173095 (E_RNA) where: Base-Base interactions energy: -159.358 where: short stacking energy: -72.705 Base-Backbone interact. energy: -0.151 local terms energy: -85.664040 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -236.132916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.132916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.132916 (E_RNA) where: Base-Base interactions energy: -148.631 where: short stacking energy: -62.011 Base-Backbone interact. energy: -1.449 local terms energy: -86.052870 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -232.832935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.832935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.832935 (E_RNA) where: Base-Base interactions energy: -154.061 where: short stacking energy: -67.535 Base-Backbone interact. energy: 1.172 local terms energy: -79.943687 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -167.606229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.606229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.606229 (E_RNA) where: Base-Base interactions energy: -84.624 where: short stacking energy: -40.914 Base-Backbone interact. energy: 1.193 local terms energy: -84.175063 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -11.956 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: 498 Temperature: 1.285714 Total energy: -96.656588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.656588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.656588 (E_RNA) where: Base-Base interactions energy: -32.799 where: short stacking energy: -33.004 Base-Backbone interact. energy: 2.905 local terms energy: -66.762352 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -76.200897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.200897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.200897 (E_RNA) where: Base-Base interactions energy: -23.689 where: short stacking energy: -22.681 Base-Backbone interact. energy: -0.655 local terms energy: -51.857468 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: 6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -301.680444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.680444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.680444 (E_RNA) where: Base-Base interactions energy: -204.713 where: short stacking energy: -94.250 Base-Backbone interact. energy: 0.808 local terms energy: -97.775261 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -258.800870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.800870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.800870 (E_RNA) where: Base-Base interactions energy: -160.519 where: short stacking energy: -73.265 Base-Backbone interact. energy: -0.482 local terms energy: -97.798981 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -257.891182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.891182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.891182 (E_RNA) where: Base-Base interactions energy: -171.056 where: short stacking energy: -78.277 Base-Backbone interact. energy: -0.098 local terms energy: -86.737424 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -20.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -241.920298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.920298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.920298 (E_RNA) where: Base-Base interactions energy: -160.434 where: short stacking energy: -68.273 Base-Backbone interact. energy: -0.142 local terms energy: -81.344261 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -19.507 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: 6 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -237.500002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.500002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.500002 (E_RNA) where: Base-Base interactions energy: -151.571 where: short stacking energy: -73.143 Base-Backbone interact. energy: -0.007 local terms energy: -85.921773 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -152.965920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.965920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.965920 (E_RNA) where: Base-Base interactions energy: -81.045 where: short stacking energy: -47.240 Base-Backbone interact. energy: -0.234 local terms energy: -71.686146 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -91.622226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.622226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.622226 (E_RNA) where: Base-Base interactions energy: -27.132 where: short stacking energy: -25.406 Base-Backbone interact. energy: -0.222 local terms energy: -64.268187 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -0.062 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: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -85.657137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.657137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.657137 (E_RNA) where: Base-Base interactions energy: -28.743 where: short stacking energy: -23.740 Base-Backbone interact. energy: 1.449 local terms energy: -58.363108 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: 7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -307.008940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.008940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.008940 (E_RNA) where: Base-Base interactions energy: -200.013 where: short stacking energy: -84.412 Base-Backbone interact. energy: -0.851 local terms energy: -106.145028 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -265.811916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.811916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.811916 (E_RNA) where: Base-Base interactions energy: -179.658 where: short stacking energy: -75.992 Base-Backbone interact. energy: -1.146 local terms energy: -85.007838 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -248.974485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.974485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.974485 (E_RNA) where: Base-Base interactions energy: -152.038 where: short stacking energy: -68.458 Base-Backbone interact. energy: -0.612 local terms energy: -96.325312 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -254.325840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.325840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.325840 (E_RNA) where: Base-Base interactions energy: -169.417 where: short stacking energy: -61.571 Base-Backbone interact. energy: -0.143 local terms energy: -84.765837 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -12.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -233.240049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.240049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.240049 (E_RNA) where: Base-Base interactions energy: -140.755 where: short stacking energy: -64.668 Base-Backbone interact. energy: -0.169 local terms energy: -92.316150 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -148.956816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.956816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.956816 (E_RNA) where: Base-Base interactions energy: -79.810 where: short stacking energy: -38.058 Base-Backbone interact. energy: -0.267 local terms energy: -68.879245 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -91.992887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.992887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.992887 (E_RNA) where: Base-Base interactions energy: -29.544 where: short stacking energy: -27.419 Base-Backbone interact. energy: -0.631 local terms energy: -61.817173 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -72.438784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.438784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.438784 (E_RNA) where: Base-Base interactions energy: -20.619 where: short stacking energy: -19.604 Base-Backbone interact. energy: -0.600 local terms energy: -51.220277 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -11.351 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: 5.467 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: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -297.484890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.484890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.484890 (E_RNA) where: Base-Base interactions energy: -196.510 where: short stacking energy: -89.973 Base-Backbone interact. energy: -0.752 local terms energy: -100.222437 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -23.272 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: 1 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -274.348468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.348468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.348468 (E_RNA) where: Base-Base interactions energy: -178.282 where: short stacking energy: -84.337 Base-Backbone interact. energy: -0.082 local terms energy: -95.984345 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -251.293233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.293233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.293233 (E_RNA) where: Base-Base interactions energy: -161.796 where: short stacking energy: -64.537 Base-Backbone interact. energy: -0.506 local terms energy: -88.990718 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -9.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -230.658404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.658404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.658404 (E_RNA) where: Base-Base interactions energy: -146.416 where: short stacking energy: -75.472 Base-Backbone interact. energy: -0.042 local terms energy: -84.199826 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -224.893624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.893624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.893624 (E_RNA) where: Base-Base interactions energy: -153.315 where: short stacking energy: -54.902 Base-Backbone interact. energy: -0.079 local terms energy: -71.500162 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -4.330 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: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -167.692389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.692389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.692389 (E_RNA) where: Base-Base interactions energy: -100.191 where: short stacking energy: -43.924 Base-Backbone interact. energy: 0.902 local terms energy: -68.403635 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -3.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -99.765095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.765095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.765095 (E_RNA) where: Base-Base interactions energy: -31.453 where: short stacking energy: -26.356 Base-Backbone interact. energy: -0.150 local terms energy: -68.161460 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -78.786391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.786391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.786391 (E_RNA) where: Base-Base interactions energy: -18.220 where: short stacking energy: -8.196 Base-Backbone interact. energy: 4.062 local terms energy: -64.628370 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: 3.195 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1968418 moves confirmed later: 2254823 all moves confirmed: 4223241 percent of confirmed moves: 5.279051 current total energy: -268.372721 recalc. total energy: -268.372721 replica 1 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 3247107 moves confirmed later: 3960996 all moves confirmed: 7208103 percent of confirmed moves: 9.010129 current total energy: -250.768742 recalc. total energy: -250.768742 replica 2 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 2168477 moves confirmed later: 2526589 all moves confirmed: 4695066 percent of confirmed moves: 5.868832 current total energy: -245.199703 recalc. total energy: -245.199703 replica 6 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 2283951 moves confirmed later: 2655526 all moves confirmed: 4939477 percent of confirmed moves: 6.174346 current total energy: -184.080944 recalc. total energy: -184.080944 replica 3 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 2381824 moves confirmed later: 2750011 all moves confirmed: 5131835 percent of confirmed moves: 6.414794 current total energy: -187.903854 recalc. total energy: -187.903854 replica 7 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 2617472 moves confirmed later: 3110565 all moves confirmed: 5728037 percent of confirmed moves: 7.160046 current total energy: -117.264591 recalc. total energy: -117.264591 replica 5 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 3405664 moves confirmed later: 4186700 all moves confirmed: 7592364 percent of confirmed moves: 9.490455 current total energy: -74.428022 recalc. total energy: -74.428022 replica 4 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 3480645 moves confirmed later: 4262865 all moves confirmed: 7743510 percent of confirmed moves: 9.679388 current total energy: -53.151304 recalc. total energy: -53.151304 out arg RESULTS//1/R1117v2-7a7f0b5d_01 Time of doing 800000 iterations: 357.581 seconds