SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa: 1 curr_seq: _CAGCUGACCCAGGUGCUACACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCUGACCCAGGUGCUACACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa: 1 curr_seq: _CAGCUGACCCAGGUGCUACACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCUGACCCAGGUGCUACACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa: 1 curr_seq: _CAGCUGACCCAGGUGCUACACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCUGACCCAGGUGCUACACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa: 1 curr_seq: _CAGCUGACCCAGGUGCUACACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCUGACCCAGGUGCUACACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa: 1 curr_seq: _CAGCUGACCCAGGUGCUACACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCUGACCCAGGUGCUACACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa: 1 curr_seq: _CAGCUGACCCAGGUGCUACACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCUGACCCAGGUGCUACACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa: 1 curr_seq: _CAGCUGACCCAGGUGCUACACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCUGACCCAGGUGCUACACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa: 1 curr_seq: _CAGCUGACCCAGGUGCUACACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCUGACCCAGGUGCUACACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa: 1 curr_seq: _CAGCUGACCCAGGUGCUACACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCUGACCCAGGUGCUACACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/malat1-22mer-edc3b5db/inputs/seq.fa: 1 curr_seq: _CAGCUGACCCAGGUGCUACACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAGCUGACCCAGGUGCUACACA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 22 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -81.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.674843 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -81.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.674843 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -81.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.674843 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -81.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.674843 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -81.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.674843 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -81.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.674843 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -81.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.674843 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -81.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.674843 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -81.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.674843 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -81.674843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.674843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.674843 (E_RNA) where: Base-Base interactions energy: 0.200 where: short stacking energy: 0.200 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -139.332996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.332996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.332996 (E_RNA) where: Base-Base interactions energy: -69.437 where: short stacking energy: -69.437 Base-Backbone interact. energy: -0.053 local terms energy: -69.843645 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -3.498 tors. eta vs tors. theta energy: -16.013 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -126.705306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.705306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.705306 (E_RNA) where: Base-Base interactions energy: -54.591 where: short stacking energy: -54.591 Base-Backbone interact. energy: -0.049 local terms energy: -72.064615 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -128.227121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.227121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.227121 (E_RNA) where: Base-Base interactions energy: -57.075 where: short stacking energy: -56.028 Base-Backbone interact. energy: -0.097 local terms energy: -71.055610 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -115.749666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.749666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.749666 (E_RNA) where: Base-Base interactions energy: -46.591 where: short stacking energy: -46.591 Base-Backbone interact. energy: -0.008 local terms energy: -69.150370 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -9.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -111.237196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.237196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.237196 (E_RNA) where: Base-Base interactions energy: -46.689 where: short stacking energy: -46.689 Base-Backbone interact. energy: -0.013 local terms energy: -64.535676 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -10.085 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -103.011040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.011040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.011040 (E_RNA) where: Base-Base interactions energy: -47.290 where: short stacking energy: -36.508 Base-Backbone interact. energy: -0.076 local terms energy: -55.644591 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -112.937832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.937832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.937832 (E_RNA) where: Base-Base interactions energy: -49.199 where: short stacking energy: -49.111 Base-Backbone interact. energy: -0.135 local terms energy: -63.604593 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -85.631470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.631470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.631470 (E_RNA) where: Base-Base interactions energy: -38.978 where: short stacking energy: -38.978 Base-Backbone interact. energy: -0.029 local terms energy: -46.624863 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -103.829082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.829082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.829082 (E_RNA) where: Base-Base interactions energy: -53.903 where: short stacking energy: -25.890 Base-Backbone interact. energy: -0.300 local terms energy: -49.625912 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -1.528 tors. eta vs tors. theta energy: -6.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -86.952764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.952764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.952764 (E_RNA) where: Base-Base interactions energy: -37.208 where: short stacking energy: -22.647 Base-Backbone interact. energy: -0.927 local terms energy: -48.817376 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -158.474536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.474536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.474536 (E_RNA) where: Base-Base interactions energy: -89.229 where: short stacking energy: -62.583 Base-Backbone interact. energy: -1.351 local terms energy: -67.895351 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -13.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -138.533492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.533492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.533492 (E_RNA) where: Base-Base interactions energy: -68.436 where: short stacking energy: -48.091 Base-Backbone interact. energy: -0.297 local terms energy: -69.799987 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -124.882552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.882552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.882552 (E_RNA) where: Base-Base interactions energy: -58.436 where: short stacking energy: -54.708 Base-Backbone interact. energy: -0.061 local terms energy: -66.386146 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -12.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -127.934619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.934619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.934619 (E_RNA) where: Base-Base interactions energy: -63.705 where: short stacking energy: -48.679 Base-Backbone interact. energy: -0.000 local terms energy: -64.229582 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -108.653391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.653391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.653391 (E_RNA) where: Base-Base interactions energy: -46.816 where: short stacking energy: -35.095 Base-Backbone interact. energy: -0.034 local terms energy: -61.802805 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -106.566812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.566812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.566812 (E_RNA) where: Base-Base interactions energy: -42.225 where: short stacking energy: -42.225 Base-Backbone interact. energy: -0.003 local terms energy: -64.338858 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -9.159 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -83.299680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.299680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.299680 (E_RNA) where: Base-Base interactions energy: -29.140 where: short stacking energy: -27.618 Base-Backbone interact. energy: 0.170 local terms energy: -54.328923 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -2.673 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -95.123055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.123055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.123055 (E_RNA) where: Base-Base interactions energy: -46.466 where: short stacking energy: -25.027 Base-Backbone interact. energy: -1.821 local terms energy: -46.835671 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -9.401 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: 1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -82.996849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.996849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.996849 (E_RNA) where: Base-Base interactions energy: -33.422 where: short stacking energy: -32.317 Base-Backbone interact. energy: -0.304 local terms energy: -49.270975 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: 0.183 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -108.895737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.895737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.895737 (E_RNA) where: Base-Base interactions energy: -57.136 where: short stacking energy: -27.633 Base-Backbone interact. energy: -0.105 local terms energy: -51.654970 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -9.358 flat angles P-C4'-P energy: -11.453 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -157.063029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.063029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.063029 (E_RNA) where: Base-Base interactions energy: -91.620 where: short stacking energy: -48.942 Base-Backbone interact. energy: -0.629 local terms energy: -64.813945 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -12.375 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: 4 Temperature: 0.950000 Total energy: -155.461792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.461792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.461792 (E_RNA) where: Base-Base interactions energy: -87.158 where: short stacking energy: -42.790 Base-Backbone interact. energy: -0.198 local terms energy: -68.106146 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -8.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -128.925010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.925010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.925010 (E_RNA) where: Base-Base interactions energy: -64.771 where: short stacking energy: -37.144 Base-Backbone interact. energy: 0.792 local terms energy: -64.945743 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -10.840 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: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -118.416951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.416951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.416951 (E_RNA) where: Base-Base interactions energy: -68.538 where: short stacking energy: -49.244 Base-Backbone interact. energy: -0.188 local terms energy: -49.691453 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -118.569637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.569637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.569637 (E_RNA) where: Base-Base interactions energy: -52.684 where: short stacking energy: -52.450 Base-Backbone interact. energy: -0.065 local terms energy: -65.820720 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -12.834 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: 4 Temperature: 1.150000 Total energy: -102.809108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.809108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.809108 (E_RNA) where: Base-Base interactions energy: -47.533 where: short stacking energy: -40.022 Base-Backbone interact. energy: -0.108 local terms energy: -55.167874 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -101.055967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.055967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.055967 (E_RNA) where: Base-Base interactions energy: -48.758 where: short stacking energy: -30.338 Base-Backbone interact. energy: -0.362 local terms energy: -51.935706 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -9.382 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -4.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -99.616604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.616604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.616604 (E_RNA) where: Base-Base interactions energy: -40.550 where: short stacking energy: -38.747 Base-Backbone interact. energy: -1.918 local terms energy: -57.148773 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -86.502814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.502814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.502814 (E_RNA) where: Base-Base interactions energy: -39.704 where: short stacking energy: -26.351 Base-Backbone interact. energy: -0.228 local terms energy: -46.570478 where: bonds (distance) C4'-P energy: -8.868 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -75.358941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.358941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.358941 (E_RNA) where: Base-Base interactions energy: -34.718 where: short stacking energy: -34.718 Base-Backbone interact. energy: -0.341 local terms energy: -40.299558 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -6.815 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -189.599712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.599712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.599712 (E_RNA) where: Base-Base interactions energy: -115.655 where: short stacking energy: -57.260 Base-Backbone interact. energy: -0.136 local terms energy: -73.808434 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -162.492859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.492859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.492859 (E_RNA) where: Base-Base interactions energy: -90.993 where: short stacking energy: -63.177 Base-Backbone interact. energy: -0.012 local terms energy: -71.488326 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -14.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -139.506597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.506597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.506597 (E_RNA) where: Base-Base interactions energy: -61.577 where: short stacking energy: -60.837 Base-Backbone interact. energy: -0.010 local terms energy: -77.919828 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -15.461 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -142.125726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.125726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.125726 (E_RNA) where: Base-Base interactions energy: -76.500 where: short stacking energy: -48.730 Base-Backbone interact. energy: -0.095 local terms energy: -65.530062 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -10.946 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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -107.679034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.679034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.679034 (E_RNA) where: Base-Base interactions energy: -52.917 where: short stacking energy: -26.806 Base-Backbone interact. energy: 0.676 local terms energy: -55.437293 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -10.756 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: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -94.758275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.758275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.758275 (E_RNA) where: Base-Base interactions energy: -32.725 where: short stacking energy: -32.070 Base-Backbone interact. energy: -0.315 local terms energy: -61.718426 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -95.485527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.485527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.485527 (E_RNA) where: Base-Base interactions energy: -47.581 where: short stacking energy: -30.531 Base-Backbone interact. energy: -0.231 local terms energy: -47.673030 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -103.017974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.017974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.017974 (E_RNA) where: Base-Base interactions energy: -55.016 where: short stacking energy: -38.830 Base-Backbone interact. energy: 0.879 local terms energy: -48.880638 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -9.005 flat angles P-C4'-P energy: -9.872 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -79.535081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.535081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.535081 (E_RNA) where: Base-Base interactions energy: -31.356 where: short stacking energy: -31.356 Base-Backbone interact. energy: 1.671 local terms energy: -49.850583 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -3.677 tors. eta vs tors. theta energy: -4.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -82.596031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.596031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.596031 (E_RNA) where: Base-Base interactions energy: -30.951 where: short stacking energy: -19.514 Base-Backbone interact. energy: -0.541 local terms energy: -51.104635 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -197.822518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.822518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.822518 (E_RNA) where: Base-Base interactions energy: -126.596 where: short stacking energy: -56.430 Base-Backbone interact. energy: -0.260 local terms energy: -70.967200 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -17.206 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -160.658464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.658464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.658464 (E_RNA) where: Base-Base interactions energy: -84.352 where: short stacking energy: -57.414 Base-Backbone interact. energy: -0.109 local terms energy: -76.196649 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -137.891186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.891186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.891186 (E_RNA) where: Base-Base interactions energy: -76.188 where: short stacking energy: -46.391 Base-Backbone interact. energy: -0.384 local terms energy: -61.319173 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -158.903128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.903128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.903128 (E_RNA) where: Base-Base interactions energy: -96.598 where: short stacking energy: -50.527 Base-Backbone interact. energy: -0.218 local terms energy: -62.087588 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -121.432735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.432735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.432735 (E_RNA) where: Base-Base interactions energy: -52.743 where: short stacking energy: -52.743 Base-Backbone interact. energy: -0.131 local terms energy: -68.558385 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -11.428 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -107.840186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.840186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.840186 (E_RNA) where: Base-Base interactions energy: -53.227 where: short stacking energy: -37.868 Base-Backbone interact. energy: -0.089 local terms energy: -54.524255 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -8.027 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: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -94.678370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.678370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.678370 (E_RNA) where: Base-Base interactions energy: -43.714 where: short stacking energy: -27.147 Base-Backbone interact. energy: -1.261 local terms energy: -49.703647 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -90.175105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.175105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.175105 (E_RNA) where: Base-Base interactions energy: -30.344 where: short stacking energy: -30.344 Base-Backbone interact. energy: -0.015 local terms energy: -59.815822 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -5.712 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -86.579121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.579121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.579121 (E_RNA) where: Base-Base interactions energy: -40.236 where: short stacking energy: -39.886 Base-Backbone interact. energy: -0.308 local terms energy: -46.034878 where: bonds (distance) C4'-P energy: -8.074 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -7.425 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -9.533 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: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -86.850885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.850885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.850885 (E_RNA) where: Base-Base interactions energy: -30.701 where: short stacking energy: -24.759 Base-Backbone interact. energy: -0.147 local terms energy: -56.002701 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -9.451 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -205.324214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.324214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.324214 (E_RNA) where: Base-Base interactions energy: -139.004 where: short stacking energy: -62.560 Base-Backbone interact. energy: -0.567 local terms energy: -65.752993 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -10.075 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: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -189.592562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.592562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.592562 (E_RNA) where: Base-Base interactions energy: -115.965 where: short stacking energy: -55.439 Base-Backbone interact. energy: -0.270 local terms energy: -73.356774 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -13.012 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -181.589106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.589106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.589106 (E_RNA) where: Base-Base interactions energy: -120.914 where: short stacking energy: -46.834 Base-Backbone interact. energy: -0.096 local terms energy: -60.579330 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -11.168 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -11.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -128.068511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.068511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.068511 (E_RNA) where: Base-Base interactions energy: -67.028 where: short stacking energy: -54.515 Base-Backbone interact. energy: 0.110 local terms energy: -61.150628 where: bonds (distance) C4'-P energy: -8.301 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -6.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -109.228736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.228736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.228736 (E_RNA) where: Base-Base interactions energy: -53.155 where: short stacking energy: -32.282 Base-Backbone interact. energy: -0.047 local terms energy: -56.026399 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -105.556112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.556112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.556112 (E_RNA) where: Base-Base interactions energy: -45.276 where: short stacking energy: -43.793 Base-Backbone interact. energy: 0.940 local terms energy: -61.220023 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -8.842 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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -107.857539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.857539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.857539 (E_RNA) where: Base-Base interactions energy: -52.441 where: short stacking energy: -33.039 Base-Backbone interact. energy: -0.267 local terms energy: -55.149120 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -5.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -103.321639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.321639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.321639 (E_RNA) where: Base-Base interactions energy: -44.434 where: short stacking energy: -44.434 Base-Backbone interact. energy: -0.127 local terms energy: -58.761055 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -82.285318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.285318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.285318 (E_RNA) where: Base-Base interactions energy: -26.661 where: short stacking energy: -27.461 Base-Backbone interact. energy: 0.887 local terms energy: -56.511818 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -3.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -82.351153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.351153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.351153 (E_RNA) where: Base-Base interactions energy: -28.313 where: short stacking energy: -28.313 Base-Backbone interact. energy: -0.212 local terms energy: -53.826197 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -199.772616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.772616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.772616 (E_RNA) where: Base-Base interactions energy: -132.673 where: short stacking energy: -63.223 Base-Backbone interact. energy: 0.184 local terms energy: -67.283832 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -206.741969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.741969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.741969 (E_RNA) where: Base-Base interactions energy: -133.580 where: short stacking energy: -70.410 Base-Backbone interact. energy: 0.065 local terms energy: -73.226245 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -211.222594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.222594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.222594 (E_RNA) where: Base-Base interactions energy: -144.105 where: short stacking energy: -67.516 Base-Backbone interact. energy: -0.144 local terms energy: -66.973756 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -148.471925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.471925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.471925 (E_RNA) where: Base-Base interactions energy: -75.032 where: short stacking energy: -40.571 Base-Backbone interact. energy: -0.792 local terms energy: -72.648376 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -11.717 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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -129.600306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.600306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.600306 (E_RNA) where: Base-Base interactions energy: -65.830 where: short stacking energy: -47.913 Base-Backbone interact. energy: -0.409 local terms energy: -63.360807 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -113.888445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.888445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.888445 (E_RNA) where: Base-Base interactions energy: -48.433 where: short stacking energy: -47.820 Base-Backbone interact. energy: -0.046 local terms energy: -65.408900 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -11.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -91.906178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.906178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.906178 (E_RNA) where: Base-Base interactions energy: -34.995 where: short stacking energy: -34.390 Base-Backbone interact. energy: -0.865 local terms energy: -56.046122 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -86.640685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.640685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.640685 (E_RNA) where: Base-Base interactions energy: -29.644 where: short stacking energy: -29.644 Base-Backbone interact. energy: -0.076 local terms energy: -56.920788 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -81.063120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.063120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.063120 (E_RNA) where: Base-Base interactions energy: -38.348 where: short stacking energy: -18.547 Base-Backbone interact. energy: -1.444 local terms energy: -41.270432 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -7.122 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -81.373883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.373883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.373883 (E_RNA) where: Base-Base interactions energy: -36.514 where: short stacking energy: -28.751 Base-Backbone interact. energy: -0.014 local terms energy: -44.846207 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -3.540 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -180.780897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.780897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.780897 (E_RNA) where: Base-Base interactions energy: -112.807 where: short stacking energy: -46.778 Base-Backbone interact. energy: -0.317 local terms energy: -67.657195 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -11.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -213.657467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.657467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.657467 (E_RNA) where: Base-Base interactions energy: -129.554 where: short stacking energy: -69.302 Base-Backbone interact. energy: -0.006 local terms energy: -84.097257 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -21.203 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -214.519351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.519351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.519351 (E_RNA) where: Base-Base interactions energy: -141.136 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.122 local terms energy: -73.261668 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -142.604285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.604285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.604285 (E_RNA) where: Base-Base interactions energy: -79.586 where: short stacking energy: -45.233 Base-Backbone interact. energy: 0.366 local terms energy: -63.384709 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -137.523795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.523795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.523795 (E_RNA) where: Base-Base interactions energy: -72.336 where: short stacking energy: -54.090 Base-Backbone interact. energy: -0.514 local terms energy: -64.674274 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -10.126 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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -98.062322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.062322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.062322 (E_RNA) where: Base-Base interactions energy: -41.377 where: short stacking energy: -34.909 Base-Backbone interact. energy: -0.901 local terms energy: -55.784446 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -7.204 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -102.465868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.465868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.465868 (E_RNA) where: Base-Base interactions energy: -43.580 where: short stacking energy: -43.580 Base-Backbone interact. energy: -0.031 local terms energy: -58.854950 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -5.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -104.681870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.681870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.681870 (E_RNA) where: Base-Base interactions energy: -49.812 where: short stacking energy: -40.955 Base-Backbone interact. energy: -0.090 local terms energy: -54.779890 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -7.960 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: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -85.825589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.825589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.825589 (E_RNA) where: Base-Base interactions energy: -30.996 where: short stacking energy: -27.735 Base-Backbone interact. energy: 0.625 local terms energy: -55.454984 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -85.633350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.633350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.633350 (E_RNA) where: Base-Base interactions energy: -33.482 where: short stacking energy: -33.482 Base-Backbone interact. energy: -0.031 local terms energy: -52.120716 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -4.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -215.678060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.678060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.678060 (E_RNA) where: Base-Base interactions energy: -135.099 where: short stacking energy: -70.293 Base-Backbone interact. energy: -0.236 local terms energy: -80.343426 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -10.695 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -198.183265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.183265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.183265 (E_RNA) where: Base-Base interactions energy: -132.699 where: short stacking energy: -57.892 Base-Backbone interact. energy: -0.261 local terms energy: -65.223563 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -205.491101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.491101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.491101 (E_RNA) where: Base-Base interactions energy: -131.686 where: short stacking energy: -56.107 Base-Backbone interact. energy: -0.044 local terms energy: -73.760966 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -130.251222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.251222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.251222 (E_RNA) where: Base-Base interactions energy: -63.874 where: short stacking energy: -44.811 Base-Backbone interact. energy: 0.095 local terms energy: -66.472023 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -124.456048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.456048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.456048 (E_RNA) where: Base-Base interactions energy: -54.629 where: short stacking energy: -54.629 Base-Backbone interact. energy: -0.199 local terms energy: -69.627995 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -103.868995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.868995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.868995 (E_RNA) where: Base-Base interactions energy: -43.508 where: short stacking energy: -31.538 Base-Backbone interact. energy: -0.163 local terms energy: -60.198464 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -6.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -88.354678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.354678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.354678 (E_RNA) where: Base-Base interactions energy: -33.127 where: short stacking energy: -18.619 Base-Backbone interact. energy: -0.332 local terms energy: -54.896488 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -11.992 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: 10 Temperature: 1.250000 Total energy: -86.471414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.471414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.471414 (E_RNA) where: Base-Base interactions energy: -31.608 where: short stacking energy: -26.674 Base-Backbone interact. energy: -0.275 local terms energy: -54.588744 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -2.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -71.236604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.236604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.236604 (E_RNA) where: Base-Base interactions energy: -26.558 where: short stacking energy: -23.314 Base-Backbone interact. energy: -0.113 local terms energy: -44.565728 where: bonds (distance) C4'-P energy: -9.990 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -78.394946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.394946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.394946 (E_RNA) where: Base-Base interactions energy: -34.172 where: short stacking energy: -29.453 Base-Backbone interact. energy: -0.533 local terms energy: -43.689741 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -9.020 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: 0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -215.307701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.307701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.307701 (E_RNA) where: Base-Base interactions energy: -136.392 where: short stacking energy: -64.747 Base-Backbone interact. energy: -0.129 local terms energy: -78.786533 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -215.816153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.816153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.816153 (E_RNA) where: Base-Base interactions energy: -147.348 where: short stacking energy: -59.508 Base-Backbone interact. energy: -0.201 local terms energy: -68.266238 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -15.917 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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -191.238446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.238446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.238446 (E_RNA) where: Base-Base interactions energy: -124.613 where: short stacking energy: -52.976 Base-Backbone interact. energy: -0.262 local terms energy: -66.363147 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -16.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -142.454881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.454881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.454881 (E_RNA) where: Base-Base interactions energy: -77.222 where: short stacking energy: -49.205 Base-Backbone interact. energy: -0.012 local terms energy: -65.220659 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -120.846743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.846743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.846743 (E_RNA) where: Base-Base interactions energy: -48.261 where: short stacking energy: -48.261 Base-Backbone interact. energy: 0.307 local terms energy: -72.892882 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -101.717016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.717016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.717016 (E_RNA) where: Base-Base interactions energy: -43.925 where: short stacking energy: -28.981 Base-Backbone interact. energy: 0.808 local terms energy: -58.600036 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -8.180 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -6.260 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: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -106.055135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.055135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.055135 (E_RNA) where: Base-Base interactions energy: -40.007 where: short stacking energy: -23.506 Base-Backbone interact. energy: -0.289 local terms energy: -65.758485 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -10.958 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -102.130196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.130196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.130196 (E_RNA) where: Base-Base interactions energy: -41.319 where: short stacking energy: -41.319 Base-Backbone interact. energy: -0.009 local terms energy: -60.802522 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -85.783576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.783576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.783576 (E_RNA) where: Base-Base interactions energy: -33.944 where: short stacking energy: -24.643 Base-Backbone interact. energy: -1.234 local terms energy: -50.606085 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -85.249044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.249044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.249044 (E_RNA) where: Base-Base interactions energy: -30.593 where: short stacking energy: -30.593 Base-Backbone interact. energy: -0.145 local terms energy: -54.510464 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -230.862228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.862228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.862228 (E_RNA) where: Base-Base interactions energy: -161.338 where: short stacking energy: -59.994 Base-Backbone interact. energy: -0.558 local terms energy: -68.966921 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -15.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -199.535400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.535400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.535400 (E_RNA) where: Base-Base interactions energy: -123.440 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.923 local terms energy: -75.171991 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -14.910 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: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -167.213896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.213896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.213896 (E_RNA) where: Base-Base interactions energy: -105.253 where: short stacking energy: -52.614 Base-Backbone interact. energy: -0.068 local terms energy: -61.893197 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -9.677 flat angles P-C4'-P energy: -8.794 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -188.868143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.868143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.868143 (E_RNA) where: Base-Base interactions energy: -127.206 where: short stacking energy: -48.659 Base-Backbone interact. energy: -0.309 local terms energy: -61.352655 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -128.167084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.167084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.167084 (E_RNA) where: Base-Base interactions energy: -61.422 where: short stacking energy: -42.886 Base-Backbone interact. energy: -0.020 local terms energy: -66.725719 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -104.460365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.460365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.460365 (E_RNA) where: Base-Base interactions energy: -43.122 where: short stacking energy: -43.122 Base-Backbone interact. energy: -0.040 local terms energy: -61.298877 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -8.952 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -99.567588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.567588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.567588 (E_RNA) where: Base-Base interactions energy: -38.718 where: short stacking energy: -38.718 Base-Backbone interact. energy: -0.191 local terms energy: -60.658595 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -98.816627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.816627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.816627 (E_RNA) where: Base-Base interactions energy: -47.703 where: short stacking energy: -33.230 Base-Backbone interact. energy: -0.591 local terms energy: -50.523152 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -89.767136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.767136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.767136 (E_RNA) where: Base-Base interactions energy: -40.331 where: short stacking energy: -36.905 Base-Backbone interact. energy: 0.398 local terms energy: -49.833831 where: bonds (distance) C4'-P energy: -8.417 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -5.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -92.179385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.179385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.179385 (E_RNA) where: Base-Base interactions energy: -40.884 where: short stacking energy: -37.445 Base-Backbone interact. energy: -0.035 local terms energy: -51.260456 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -5.449 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -8.180 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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -229.254660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.254660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.254660 (E_RNA) where: Base-Base interactions energy: -158.246 where: short stacking energy: -61.988 Base-Backbone interact. energy: -0.265 local terms energy: -70.743668 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -204.240621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.240621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.240621 (E_RNA) where: Base-Base interactions energy: -132.147 where: short stacking energy: -62.209 Base-Backbone interact. energy: -1.613 local terms energy: -70.480505 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -178.526383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.526383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.526383 (E_RNA) where: Base-Base interactions energy: -114.761 where: short stacking energy: -61.797 Base-Backbone interact. energy: 3.592 local terms energy: -67.357124 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -8.091 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: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -161.983791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.983791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.983791 (E_RNA) where: Base-Base interactions energy: -103.629 where: short stacking energy: -35.029 Base-Backbone interact. energy: -0.217 local terms energy: -58.137961 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -118.606146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.606146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.606146 (E_RNA) where: Base-Base interactions energy: -51.456 where: short stacking energy: -51.339 Base-Backbone interact. energy: -0.018 local terms energy: -67.132404 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -112.803055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.803055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.803055 (E_RNA) where: Base-Base interactions energy: -53.315 where: short stacking energy: -34.620 Base-Backbone interact. energy: 0.820 local terms energy: -60.307757 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -11.158 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -139.152046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.152046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.152046 (E_RNA) where: Base-Base interactions energy: -76.506 where: short stacking energy: -36.461 Base-Backbone interact. energy: 0.409 local terms energy: -63.054797 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -100.444233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.444233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.444233 (E_RNA) where: Base-Base interactions energy: -50.548 where: short stacking energy: -29.224 Base-Backbone interact. energy: -1.089 local terms energy: -48.806435 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -88.256305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.256305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.256305 (E_RNA) where: Base-Base interactions energy: -37.114 where: short stacking energy: -37.114 Base-Backbone interact. energy: 0.175 local terms energy: -51.316712 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -68.741045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.741045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.741045 (E_RNA) where: Base-Base interactions energy: -18.848 where: short stacking energy: -18.848 Base-Backbone interact. energy: -0.035 local terms energy: -49.858075 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: 3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -226.685000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.685000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.685000 (E_RNA) where: Base-Base interactions energy: -157.878 where: short stacking energy: -65.618 Base-Backbone interact. energy: -0.165 local terms energy: -68.641882 where: bonds (distance) C4'-P energy: -10.201 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -200.927632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.927632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.927632 (E_RNA) where: Base-Base interactions energy: -126.095 where: short stacking energy: -66.294 Base-Backbone interact. energy: -0.013 local terms energy: -74.819109 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -16.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -213.477090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.477090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.477090 (E_RNA) where: Base-Base interactions energy: -140.186 where: short stacking energy: -65.494 Base-Backbone interact. energy: -0.111 local terms energy: -73.179419 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -14.825 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: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -162.285321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.285321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.285321 (E_RNA) where: Base-Base interactions energy: -103.218 where: short stacking energy: -39.843 Base-Backbone interact. energy: 2.092 local terms energy: -61.159499 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -9.029 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: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -130.126768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.126768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.126768 (E_RNA) where: Base-Base interactions energy: -65.340 where: short stacking energy: -43.849 Base-Backbone interact. energy: -0.316 local terms energy: -64.469898 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -8.034 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: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -122.788957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.788957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.788957 (E_RNA) where: Base-Base interactions energy: -64.709 where: short stacking energy: -26.471 Base-Backbone interact. energy: -0.917 local terms energy: -57.163071 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -4.911 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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -134.633647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.633647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.633647 (E_RNA) where: Base-Base interactions energy: -73.564 where: short stacking energy: -37.446 Base-Backbone interact. energy: -0.106 local terms energy: -60.964027 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -8.766 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: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -90.657086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.657086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.657086 (E_RNA) where: Base-Base interactions energy: -34.352 where: short stacking energy: -30.400 Base-Backbone interact. energy: -0.274 local terms energy: -56.031251 where: bonds (distance) C4'-P energy: -8.719 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -9.798 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: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -97.747852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.747852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.747852 (E_RNA) where: Base-Base interactions energy: -46.435 where: short stacking energy: -35.062 Base-Backbone interact. energy: -0.094 local terms energy: -51.218698 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -5.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -93.402686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.402686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.402686 (E_RNA) where: Base-Base interactions energy: -37.057 where: short stacking energy: -26.029 Base-Backbone interact. energy: -0.021 local terms energy: -56.325095 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -220.938259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.938259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.938259 (E_RNA) where: Base-Base interactions energy: -148.612 where: short stacking energy: -55.318 Base-Backbone interact. energy: -0.143 local terms energy: -72.183539 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -8.982 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: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -203.119308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.119308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.119308 (E_RNA) where: Base-Base interactions energy: -141.190 where: short stacking energy: -58.556 Base-Backbone interact. energy: 0.120 local terms energy: -62.049456 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -11.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -182.695168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.695168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.695168 (E_RNA) where: Base-Base interactions energy: -115.209 where: short stacking energy: -54.015 Base-Backbone interact. energy: -0.116 local terms energy: -67.370179 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -14.501 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: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -147.292825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.292825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.292825 (E_RNA) where: Base-Base interactions energy: -94.092 where: short stacking energy: -37.461 Base-Backbone interact. energy: -0.110 local terms energy: -53.090865 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -10.244 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -115.432743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.432743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.432743 (E_RNA) where: Base-Base interactions energy: -50.937 where: short stacking energy: -40.769 Base-Backbone interact. energy: -0.049 local terms energy: -64.446437 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -9.780 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: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -153.759362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.759362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.759362 (E_RNA) where: Base-Base interactions energy: -87.728 where: short stacking energy: -55.443 Base-Backbone interact. energy: -0.114 local terms energy: -65.917409 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -109.156727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.156727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.156727 (E_RNA) where: Base-Base interactions energy: -52.893 where: short stacking energy: -25.483 Base-Backbone interact. energy: -0.339 local terms energy: -55.924628 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -11.352 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: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -89.054349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.054349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.054349 (E_RNA) where: Base-Base interactions energy: -43.955 where: short stacking energy: -30.889 Base-Backbone interact. energy: -0.136 local terms energy: -44.963597 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -5.762 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -82.779851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.779851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.779851 (E_RNA) where: Base-Base interactions energy: -32.666 where: short stacking energy: -32.666 Base-Backbone interact. energy: -0.073 local terms energy: -50.041024 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -3.349 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: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -74.325165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.325165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.325165 (E_RNA) where: Base-Base interactions energy: -26.679 where: short stacking energy: -20.709 Base-Backbone interact. energy: -0.444 local terms energy: -47.202063 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: 2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -212.568099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.568099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.568099 (E_RNA) where: Base-Base interactions energy: -144.728 where: short stacking energy: -57.749 Base-Backbone interact. energy: -0.344 local terms energy: -67.496582 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -222.560163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.560163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.560163 (E_RNA) where: Base-Base interactions energy: -160.182 where: short stacking energy: -65.642 Base-Backbone interact. energy: 0.405 local terms energy: -62.782818 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -158.233606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.233606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.233606 (E_RNA) where: Base-Base interactions energy: -97.721 where: short stacking energy: -41.407 Base-Backbone interact. energy: -0.177 local terms energy: -60.334985 where: bonds (distance) C4'-P energy: -10.357 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -197.313389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.313389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.313389 (E_RNA) where: Base-Base interactions energy: -125.677 where: short stacking energy: -62.559 Base-Backbone interact. energy: -0.002 local terms energy: -71.633637 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -11.331 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -168.107177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.107177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.107177 (E_RNA) where: Base-Base interactions energy: -104.776 where: short stacking energy: -41.062 Base-Backbone interact. energy: -0.111 local terms energy: -63.220035 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -94.855515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.855515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.855515 (E_RNA) where: Base-Base interactions energy: -35.588 where: short stacking energy: -26.935 Base-Backbone interact. energy: 0.604 local terms energy: -59.872176 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -95.473598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.473598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.473598 (E_RNA) where: Base-Base interactions energy: -45.407 where: short stacking energy: -29.781 Base-Backbone interact. energy: -0.224 local terms energy: -49.842489 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -11.530 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: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -117.947937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.947937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.947937 (E_RNA) where: Base-Base interactions energy: -57.336 where: short stacking energy: -43.636 Base-Backbone interact. energy: 1.048 local terms energy: -61.659418 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -81.847826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.847826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.847826 (E_RNA) where: Base-Base interactions energy: -38.026 where: short stacking energy: -28.743 Base-Backbone interact. energy: 0.034 local terms energy: -43.855383 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -9.949 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -86.802645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.802645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.802645 (E_RNA) where: Base-Base interactions energy: -41.236 where: short stacking energy: -23.434 Base-Backbone interact. energy: 1.029 local terms energy: -46.596018 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -5.724 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: 0.362 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: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -213.531042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.531042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.531042 (E_RNA) where: Base-Base interactions energy: -146.939 where: short stacking energy: -60.638 Base-Backbone interact. energy: -0.025 local terms energy: -66.567517 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -13.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -226.233583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.233583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.233583 (E_RNA) where: Base-Base interactions energy: -154.432 where: short stacking energy: -65.273 Base-Backbone interact. energy: -0.056 local terms energy: -71.746170 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -168.274540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.274540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.274540 (E_RNA) where: Base-Base interactions energy: -102.369 where: short stacking energy: -39.242 Base-Backbone interact. energy: -0.979 local terms energy: -64.926729 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -196.750350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.750350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.750350 (E_RNA) where: Base-Base interactions energy: -122.928 where: short stacking energy: -65.811 Base-Backbone interact. energy: -0.010 local terms energy: -73.811688 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -20.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -160.868326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.868326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.868326 (E_RNA) where: Base-Base interactions energy: -94.219 where: short stacking energy: -46.661 Base-Backbone interact. energy: -0.081 local terms energy: -66.567884 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -15.121 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: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -99.662939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.662939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.662939 (E_RNA) where: Base-Base interactions energy: -43.145 where: short stacking energy: -38.544 Base-Backbone interact. energy: -0.005 local terms energy: -56.512157 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -109.891454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.891454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.891454 (E_RNA) where: Base-Base interactions energy: -46.731 where: short stacking energy: -20.050 Base-Backbone interact. energy: -0.182 local terms energy: -62.978424 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -7.905 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -105.230634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.230634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.230634 (E_RNA) where: Base-Base interactions energy: -46.504 where: short stacking energy: -40.068 Base-Backbone interact. energy: 0.651 local terms energy: -59.377378 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -105.763548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.763548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.763548 (E_RNA) where: Base-Base interactions energy: -43.255 where: short stacking energy: -37.591 Base-Backbone interact. energy: -0.070 local terms energy: -62.438457 where: bonds (distance) C4'-P energy: -8.380 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -82.125852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.125852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.125852 (E_RNA) where: Base-Base interactions energy: -36.111 where: short stacking energy: -30.884 Base-Backbone interact. energy: -0.143 local terms energy: -45.871050 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -9.369 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: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -211.399143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.399143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.399143 (E_RNA) where: Base-Base interactions energy: -136.956 where: short stacking energy: -62.680 Base-Backbone interact. energy: -0.071 local terms energy: -74.371883 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -232.512546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.512546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.512546 (E_RNA) where: Base-Base interactions energy: -162.133 where: short stacking energy: -62.295 Base-Backbone interact. energy: -0.161 local terms energy: -70.219235 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -203.807846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.807846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.807846 (E_RNA) where: Base-Base interactions energy: -126.165 where: short stacking energy: -62.213 Base-Backbone interact. energy: -0.020 local terms energy: -77.622850 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -168.437735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.437735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.437735 (E_RNA) where: Base-Base interactions energy: -92.469 where: short stacking energy: -53.963 Base-Backbone interact. energy: -0.271 local terms energy: -75.697358 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -15.535 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: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -141.600135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.600135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.600135 (E_RNA) where: Base-Base interactions energy: -83.753 where: short stacking energy: -50.811 Base-Backbone interact. energy: -0.018 local terms energy: -57.828933 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -166.030589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.030589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.030589 (E_RNA) where: Base-Base interactions energy: -102.320 where: short stacking energy: -51.003 Base-Backbone interact. energy: -0.091 local terms energy: -63.620248 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -13.608 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: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -103.451607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.451607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.451607 (E_RNA) where: Base-Base interactions energy: -38.547 where: short stacking energy: -38.547 Base-Backbone interact. energy: -0.012 local terms energy: -64.892999 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -84.963639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.963639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.963639 (E_RNA) where: Base-Base interactions energy: -40.850 where: short stacking energy: -24.433 Base-Backbone interact. energy: -0.265 local terms energy: -43.848306 where: bonds (distance) C4'-P energy: -7.821 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: 2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -93.977780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.977780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.977780 (E_RNA) where: Base-Base interactions energy: -34.412 where: short stacking energy: -32.715 Base-Backbone interact. energy: 0.103 local terms energy: -59.669026 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -9.664 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -89.118462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.118462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.118462 (E_RNA) where: Base-Base interactions energy: -34.669 where: short stacking energy: -34.617 Base-Backbone interact. energy: -0.056 local terms energy: -54.393566 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -9.634 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -10.060 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: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -211.677656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.677656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.677656 (E_RNA) where: Base-Base interactions energy: -151.706 where: short stacking energy: -63.470 Base-Backbone interact. energy: -0.070 local terms energy: -59.901993 where: bonds (distance) C4'-P energy: -10.193 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -8.846 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: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -217.301787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.301787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.301787 (E_RNA) where: Base-Base interactions energy: -150.499 where: short stacking energy: -58.199 Base-Backbone interact. energy: -0.107 local terms energy: -66.696667 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -200.612988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.612988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.612988 (E_RNA) where: Base-Base interactions energy: -121.413 where: short stacking energy: -56.035 Base-Backbone interact. energy: 0.998 local terms energy: -80.197720 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -20.985 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: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -145.549768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.549768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.549768 (E_RNA) where: Base-Base interactions energy: -75.431 where: short stacking energy: -45.472 Base-Backbone interact. energy: -0.257 local terms energy: -69.861622 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -13.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -159.931923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.931923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.931923 (E_RNA) where: Base-Base interactions energy: -100.780 where: short stacking energy: -42.257 Base-Backbone interact. energy: -0.442 local terms energy: -58.709742 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -7.085 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: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -143.830886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.830886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.830886 (E_RNA) where: Base-Base interactions energy: -83.793 where: short stacking energy: -42.709 Base-Backbone interact. energy: -0.208 local terms energy: -59.829863 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -10.933 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: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -93.347800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.347800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.347800 (E_RNA) where: Base-Base interactions energy: -40.822 where: short stacking energy: -33.749 Base-Backbone interact. energy: -0.082 local terms energy: -52.444256 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -2.789 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -89.896376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.896376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.896376 (E_RNA) where: Base-Base interactions energy: -27.767 where: short stacking energy: -27.767 Base-Backbone interact. energy: -0.470 local terms energy: -61.659351 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -84.605949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.605949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.605949 (E_RNA) where: Base-Base interactions energy: -29.440 where: short stacking energy: -28.225 Base-Backbone interact. energy: -0.207 local terms energy: -54.959179 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -80.958790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.958790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.958790 (E_RNA) where: Base-Base interactions energy: -37.166 where: short stacking energy: -27.800 Base-Backbone interact. energy: -0.349 local terms energy: -43.443409 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -8.216 flat angles P-C4'-P energy: -6.806 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: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -215.690596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.690596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.690596 (E_RNA) where: Base-Base interactions energy: -146.200 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.173 local terms energy: -69.316751 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -12.820 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: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -211.229936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.229936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.229936 (E_RNA) where: Base-Base interactions energy: -141.331 where: short stacking energy: -61.802 Base-Backbone interact. energy: -0.016 local terms energy: -69.882290 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -10.735 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: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -186.294771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.294771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.294771 (E_RNA) where: Base-Base interactions energy: -133.230 where: short stacking energy: -54.057 Base-Backbone interact. energy: -0.036 local terms energy: -53.029054 where: bonds (distance) C4'-P energy: -7.282 bonds (distance) P-C4' energy: -10.124 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -11.011 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: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -199.639812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.639812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.639812 (E_RNA) where: Base-Base interactions energy: -122.853 where: short stacking energy: -61.234 Base-Backbone interact. energy: -0.692 local terms energy: -76.094394 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -176.228077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.228077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.228077 (E_RNA) where: Base-Base interactions energy: -113.368 where: short stacking energy: -40.550 Base-Backbone interact. energy: -0.572 local terms energy: -62.288830 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -9.775 flat angles P-C4'-P energy: -8.297 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: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -127.344519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.344519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.344519 (E_RNA) where: Base-Base interactions energy: -65.971 where: short stacking energy: -41.356 Base-Backbone interact. energy: -0.848 local terms energy: -60.525414 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -4.588 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: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -95.090540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.090540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.090540 (E_RNA) where: Base-Base interactions energy: -36.383 where: short stacking energy: -30.982 Base-Backbone interact. energy: -0.162 local terms energy: -58.546048 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -10.421 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -93.238041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.238041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.238041 (E_RNA) where: Base-Base interactions energy: -34.996 where: short stacking energy: -22.498 Base-Backbone interact. energy: -0.094 local terms energy: -58.148778 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -11.045 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: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -86.920537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.920537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.920537 (E_RNA) where: Base-Base interactions energy: -46.340 where: short stacking energy: -37.684 Base-Backbone interact. energy: 2.606 local terms energy: -43.186280 where: bonds (distance) C4'-P energy: -5.688 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -7.882 flat angles P-C4'-P energy: -4.622 tors. eta vs tors. theta energy: -6.540 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: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -81.638596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.638596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.638596 (E_RNA) where: Base-Base interactions energy: -32.997 where: short stacking energy: -28.578 Base-Backbone interact. energy: 0.068 local terms energy: -48.709690 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -218.262127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.262127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.262127 (E_RNA) where: Base-Base interactions energy: -140.510 where: short stacking energy: -55.189 Base-Backbone interact. energy: -0.041 local terms energy: -77.711574 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -197.300452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.300452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.300452 (E_RNA) where: Base-Base interactions energy: -126.731 where: short stacking energy: -49.645 Base-Backbone interact. energy: -0.489 local terms energy: -70.080251 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -10.115 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: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -203.870964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.870964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.870964 (E_RNA) where: Base-Base interactions energy: -133.814 where: short stacking energy: -56.883 Base-Backbone interact. energy: -0.121 local terms energy: -69.936071 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -192.692544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.692544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.692544 (E_RNA) where: Base-Base interactions energy: -125.531 where: short stacking energy: -40.989 Base-Backbone interact. energy: -0.253 local terms energy: -66.908989 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -10.170 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: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -189.592103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.592103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.592103 (E_RNA) where: Base-Base interactions energy: -119.776 where: short stacking energy: -54.492 Base-Backbone interact. energy: -0.060 local terms energy: -69.756772 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -109.193858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.193858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.193858 (E_RNA) where: Base-Base interactions energy: -45.874 where: short stacking energy: -45.874 Base-Backbone interact. energy: -0.047 local terms energy: -63.272538 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -9.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -109.163038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.163038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.163038 (E_RNA) where: Base-Base interactions energy: -66.527 where: short stacking energy: -26.504 Base-Backbone interact. energy: 0.359 local terms energy: -42.995946 where: bonds (distance) C4'-P energy: -8.487 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: 2.907 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: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -107.716904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.716904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.716904 (E_RNA) where: Base-Base interactions energy: -38.513 where: short stacking energy: -28.249 Base-Backbone interact. energy: -0.020 local terms energy: -69.183711 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -86.025649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.025649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.025649 (E_RNA) where: Base-Base interactions energy: -31.915 where: short stacking energy: -28.147 Base-Backbone interact. energy: -0.914 local terms energy: -53.196803 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -8.663 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -84.648362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.648362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.648362 (E_RNA) where: Base-Base interactions energy: -42.321 where: short stacking energy: -25.262 Base-Backbone interact. energy: 1.111 local terms energy: -43.437888 where: bonds (distance) C4'-P energy: -4.708 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -216.249961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.249961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.249961 (E_RNA) where: Base-Base interactions energy: -137.040 where: short stacking energy: -72.825 Base-Backbone interact. energy: -0.115 local terms energy: -79.094702 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -21.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -212.890523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.890523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.890523 (E_RNA) where: Base-Base interactions energy: -147.611 where: short stacking energy: -59.588 Base-Backbone interact. energy: -0.139 local terms energy: -65.140716 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -14.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -201.578772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.578772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.578772 (E_RNA) where: Base-Base interactions energy: -128.509 where: short stacking energy: -44.915 Base-Backbone interact. energy: -0.072 local terms energy: -72.997707 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -15.095 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: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -181.783622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.783622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.783622 (E_RNA) where: Base-Base interactions energy: -128.485 where: short stacking energy: -44.671 Base-Backbone interact. energy: -0.260 local terms energy: -53.037753 where: bonds (distance) C4'-P energy: -8.360 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -7.243 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: 22 Temperature: 1.100000 Total energy: -188.391975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.391975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.391975 (E_RNA) where: Base-Base interactions energy: -119.375 where: short stacking energy: -58.868 Base-Backbone interact. energy: -0.104 local terms energy: -68.912696 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -103.537547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.537547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.537547 (E_RNA) where: Base-Base interactions energy: -45.387 where: short stacking energy: -27.510 Base-Backbone interact. energy: -0.055 local terms energy: -58.095770 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -92.623399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.623399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.623399 (E_RNA) where: Base-Base interactions energy: -40.023 where: short stacking energy: -36.031 Base-Backbone interact. energy: -0.143 local terms energy: -52.457307 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -10.914 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -90.864796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.864796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.864796 (E_RNA) where: Base-Base interactions energy: -46.824 where: short stacking energy: -33.749 Base-Backbone interact. energy: 0.339 local terms energy: -44.379638 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -10.138 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -97.640245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.640245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.640245 (E_RNA) where: Base-Base interactions energy: -37.137 where: short stacking energy: -31.343 Base-Backbone interact. energy: -0.239 local terms energy: -60.263823 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -10.604 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -95.725681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.725681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.725681 (E_RNA) where: Base-Base interactions energy: -39.807 where: short stacking energy: -35.602 Base-Backbone interact. energy: -0.139 local terms energy: -55.780122 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -3.636 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: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -210.403313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.403313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.403313 (E_RNA) where: Base-Base interactions energy: -133.080 where: short stacking energy: -64.747 Base-Backbone interact. energy: -0.060 local terms energy: -77.263888 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -204.500813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.500813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.500813 (E_RNA) where: Base-Base interactions energy: -132.584 where: short stacking energy: -52.346 Base-Backbone interact. energy: -0.039 local terms energy: -71.877590 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -13.625 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -206.931753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.931753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.931753 (E_RNA) where: Base-Base interactions energy: -142.567 where: short stacking energy: -60.059 Base-Backbone interact. energy: -0.010 local terms energy: -64.354724 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -15.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -196.726647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.726647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.726647 (E_RNA) where: Base-Base interactions energy: -123.218 where: short stacking energy: -66.468 Base-Backbone interact. energy: -0.050 local terms energy: -73.458360 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -17.074 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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -171.717677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.717677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.717677 (E_RNA) where: Base-Base interactions energy: -107.855 where: short stacking energy: -34.782 Base-Backbone interact. energy: -1.872 local terms energy: -61.990425 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -115.464608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.464608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.464608 (E_RNA) where: Base-Base interactions energy: -55.812 where: short stacking energy: -34.280 Base-Backbone interact. energy: -0.140 local terms energy: -59.512767 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -7.532 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: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -95.621851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.621851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.621851 (E_RNA) where: Base-Base interactions energy: -38.610 where: short stacking energy: -23.187 Base-Backbone interact. energy: -0.426 local terms energy: -56.586080 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -10.929 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: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -108.855073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.855073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.855073 (E_RNA) where: Base-Base interactions energy: -52.407 where: short stacking energy: -40.846 Base-Backbone interact. energy: -0.114 local terms energy: -56.333857 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -3.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -91.256869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.256869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.256869 (E_RNA) where: Base-Base interactions energy: -37.708 where: short stacking energy: -29.191 Base-Backbone interact. energy: -0.305 local terms energy: -53.244426 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -83.405679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.405679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.405679 (E_RNA) where: Base-Base interactions energy: -35.661 where: short stacking energy: -35.661 Base-Backbone interact. energy: -0.436 local terms energy: -47.308949 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -8.168 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -6.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -209.016754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.016754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.016754 (E_RNA) where: Base-Base interactions energy: -136.632 where: short stacking energy: -55.153 Base-Backbone interact. energy: -0.099 local terms energy: -72.284964 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -199.230721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.230721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.230721 (E_RNA) where: Base-Base interactions energy: -132.274 where: short stacking energy: -55.561 Base-Backbone interact. energy: -0.101 local terms energy: -66.855940 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -11.905 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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -203.889567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.889567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.889567 (E_RNA) where: Base-Base interactions energy: -129.247 where: short stacking energy: -59.453 Base-Backbone interact. energy: -0.499 local terms energy: -74.143325 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -182.409969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.409969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.409969 (E_RNA) where: Base-Base interactions energy: -109.742 where: short stacking energy: -56.261 Base-Backbone interact. energy: -0.193 local terms energy: -72.474147 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -148.582786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.582786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.582786 (E_RNA) where: Base-Base interactions energy: -83.924 where: short stacking energy: -44.257 Base-Backbone interact. energy: 0.804 local terms energy: -65.462885 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -103.054156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.054156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.054156 (E_RNA) where: Base-Base interactions energy: -61.747 where: short stacking energy: -33.293 Base-Backbone interact. energy: -0.263 local terms energy: -41.044537 where: bonds (distance) C4'-P energy: -5.337 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -10.239 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -103.286194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.286194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.286194 (E_RNA) where: Base-Base interactions energy: -45.385 where: short stacking energy: -36.419 Base-Backbone interact. energy: -0.331 local terms energy: -57.570054 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -3.370 tors. eta vs tors. theta energy: -5.905 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -90.813089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.813089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.813089 (E_RNA) where: Base-Base interactions energy: -48.287 where: short stacking energy: -27.785 Base-Backbone interact. energy: -0.242 local terms energy: -42.284752 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -6.773 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -89.918643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.918643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.918643 (E_RNA) where: Base-Base interactions energy: -39.829 where: short stacking energy: -31.515 Base-Backbone interact. energy: 0.297 local terms energy: -50.386495 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -10.913 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -78.345526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.345526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.345526 (E_RNA) where: Base-Base interactions energy: -31.714 where: short stacking energy: -30.463 Base-Backbone interact. energy: 0.717 local terms energy: -47.348449 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -6.116 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: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -210.866204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.866204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.866204 (E_RNA) where: Base-Base interactions energy: -140.002 where: short stacking energy: -59.220 Base-Backbone interact. energy: -0.018 local terms energy: -70.845983 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -8.908 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: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -204.845478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.845478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.845478 (E_RNA) where: Base-Base interactions energy: -121.330 where: short stacking energy: -62.789 Base-Backbone interact. energy: -0.106 local terms energy: -83.409394 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -210.956004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.956004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.956004 (E_RNA) where: Base-Base interactions energy: -131.962 where: short stacking energy: -58.717 Base-Backbone interact. energy: -0.088 local terms energy: -78.906343 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -18.666 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: 25 Temperature: 1.050000 Total energy: -171.424880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.424880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.424880 (E_RNA) where: Base-Base interactions energy: -100.217 where: short stacking energy: -56.681 Base-Backbone interact. energy: -0.047 local terms energy: -71.160556 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -155.702357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.702357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.702357 (E_RNA) where: Base-Base interactions energy: -97.782 where: short stacking energy: -56.084 Base-Backbone interact. energy: 0.769 local terms energy: -58.689077 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -13.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -104.436743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.436743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.436743 (E_RNA) where: Base-Base interactions energy: -45.030 where: short stacking energy: -40.273 Base-Backbone interact. energy: -0.956 local terms energy: -58.450618 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -105.032812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.032812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.032812 (E_RNA) where: Base-Base interactions energy: -52.790 where: short stacking energy: -26.884 Base-Backbone interact. energy: -0.354 local terms energy: -51.888522 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -8.929 flat angles P-C4'-P energy: -11.958 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: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -81.814846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.814846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.814846 (E_RNA) where: Base-Base interactions energy: -30.677 where: short stacking energy: -30.691 Base-Backbone interact. energy: 0.827 local terms energy: -51.964946 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -10.155 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -93.450799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.450799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.450799 (E_RNA) where: Base-Base interactions energy: -49.343 where: short stacking energy: -23.391 Base-Backbone interact. energy: -0.030 local terms energy: -44.077509 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: 2.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -70.308643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.308643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.308643 (E_RNA) where: Base-Base interactions energy: -21.456 where: short stacking energy: -15.084 Base-Backbone interact. energy: -0.075 local terms energy: -48.778122 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -9.354 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -217.951930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.951930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.951930 (E_RNA) where: Base-Base interactions energy: -139.492 where: short stacking energy: -67.769 Base-Backbone interact. energy: -0.007 local terms energy: -78.453354 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -202.151390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.151390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.151390 (E_RNA) where: Base-Base interactions energy: -130.796 where: short stacking energy: -49.139 Base-Backbone interact. energy: -0.140 local terms energy: -71.215851 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -10.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -208.601683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.601683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.601683 (E_RNA) where: Base-Base interactions energy: -134.477 where: short stacking energy: -61.349 Base-Backbone interact. energy: -0.019 local terms energy: -74.105712 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -195.237584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.237584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.237584 (E_RNA) where: Base-Base interactions energy: -122.764 where: short stacking energy: -53.597 Base-Backbone interact. energy: -0.711 local terms energy: -71.762704 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -14.969 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: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -154.672754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.672754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.672754 (E_RNA) where: Base-Base interactions energy: -93.543 where: short stacking energy: -46.564 Base-Backbone interact. energy: 0.328 local terms energy: -61.458267 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -10.378 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -10.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -125.302012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.302012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.302012 (E_RNA) where: Base-Base interactions energy: -70.944 where: short stacking energy: -44.181 Base-Backbone interact. energy: -0.050 local terms energy: -54.307552 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -112.577837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.577837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.577837 (E_RNA) where: Base-Base interactions energy: -54.584 where: short stacking energy: -44.460 Base-Backbone interact. energy: 3.373 local terms energy: -61.367110 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -102.659139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.659139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.659139 (E_RNA) where: Base-Base interactions energy: -38.870 where: short stacking energy: -38.697 Base-Backbone interact. energy: -0.685 local terms energy: -63.104713 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -93.935914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.935914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.935914 (E_RNA) where: Base-Base interactions energy: -35.631 where: short stacking energy: -35.631 Base-Backbone interact. energy: -0.016 local terms energy: -58.288105 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -6.456 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: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -96.360556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.360556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.360556 (E_RNA) where: Base-Base interactions energy: -42.481 where: short stacking energy: -31.063 Base-Backbone interact. energy: 2.001 local terms energy: -55.881123 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -218.246796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.246796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.246796 (E_RNA) where: Base-Base interactions energy: -137.440 where: short stacking energy: -61.589 Base-Backbone interact. energy: -0.077 local terms energy: -80.729136 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -216.437919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.437919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.437919 (E_RNA) where: Base-Base interactions energy: -146.190 where: short stacking energy: -71.251 Base-Backbone interact. energy: -0.057 local terms energy: -70.190196 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -197.491619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.491619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.491619 (E_RNA) where: Base-Base interactions energy: -127.111 where: short stacking energy: -57.003 Base-Backbone interact. energy: -0.034 local terms energy: -70.346627 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -12.396 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: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -201.812877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.812877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.812877 (E_RNA) where: Base-Base interactions energy: -129.541 where: short stacking energy: -63.311 Base-Backbone interact. energy: -0.159 local terms energy: -72.113257 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -18.931 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: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -154.254717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.254717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.254717 (E_RNA) where: Base-Base interactions energy: -91.436 where: short stacking energy: -56.600 Base-Backbone interact. energy: -0.037 local terms energy: -62.782110 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -13.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -155.883441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.883441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.883441 (E_RNA) where: Base-Base interactions energy: -91.530 where: short stacking energy: -49.551 Base-Backbone interact. energy: -0.155 local terms energy: -64.198219 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -7.948 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: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -92.298578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.298578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.298578 (E_RNA) where: Base-Base interactions energy: -38.298 where: short stacking energy: -36.835 Base-Backbone interact. energy: -0.053 local terms energy: -53.947743 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -8.975 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -7.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -100.006700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.006700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.006700 (E_RNA) where: Base-Base interactions energy: -42.319 where: short stacking energy: -29.195 Base-Backbone interact. energy: -0.047 local terms energy: -57.641046 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -83.252935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.252935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.252935 (E_RNA) where: Base-Base interactions energy: -32.776 where: short stacking energy: -22.511 Base-Backbone interact. energy: -0.260 local terms energy: -50.217412 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -1.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -84.179082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.179082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.179082 (E_RNA) where: Base-Base interactions energy: -28.061 where: short stacking energy: -23.645 Base-Backbone interact. energy: -0.126 local terms energy: -55.992663 where: bonds (distance) C4'-P energy: -8.740 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -209.636830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.636830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.636830 (E_RNA) where: Base-Base interactions energy: -135.226 where: short stacking energy: -63.396 Base-Backbone interact. energy: -0.077 local terms energy: -74.333441 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -217.164630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.164630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.164630 (E_RNA) where: Base-Base interactions energy: -142.483 where: short stacking energy: -70.885 Base-Backbone interact. energy: -0.031 local terms energy: -74.650373 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -204.568661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.568661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.568661 (E_RNA) where: Base-Base interactions energy: -131.270 where: short stacking energy: -54.831 Base-Backbone interact. energy: -0.054 local terms energy: -73.244503 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -183.047811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.047811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.047811 (E_RNA) where: Base-Base interactions energy: -111.729 where: short stacking energy: -62.963 Base-Backbone interact. energy: 0.577 local terms energy: -71.896750 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -156.969163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.969163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.969163 (E_RNA) where: Base-Base interactions energy: -90.236 where: short stacking energy: -55.405 Base-Backbone interact. energy: -0.008 local terms energy: -66.725452 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -143.737961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.737961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.737961 (E_RNA) where: Base-Base interactions energy: -83.821 where: short stacking energy: -49.605 Base-Backbone interact. energy: -0.156 local terms energy: -59.760724 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -10.197 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: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -105.719577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.719577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.719577 (E_RNA) where: Base-Base interactions energy: -49.441 where: short stacking energy: -36.775 Base-Backbone interact. energy: 6.316 local terms energy: -62.594621 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -7.901 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: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -91.883537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.883537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.883537 (E_RNA) where: Base-Base interactions energy: -35.754 where: short stacking energy: -35.754 Base-Backbone interact. energy: -0.099 local terms energy: -56.029796 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -87.211175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.211175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.211175 (E_RNA) where: Base-Base interactions energy: -45.177 where: short stacking energy: -29.467 Base-Backbone interact. energy: -0.227 local terms energy: -41.807881 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -9.583 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -79.536202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.536202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.536202 (E_RNA) where: Base-Base interactions energy: -22.907 where: short stacking energy: -22.907 Base-Backbone interact. energy: -0.099 local terms energy: -56.529886 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -223.490041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.490041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.490041 (E_RNA) where: Base-Base interactions energy: -148.076 where: short stacking energy: -71.082 Base-Backbone interact. energy: -0.514 local terms energy: -74.900224 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -18.485 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: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -209.801578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.801578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.801578 (E_RNA) where: Base-Base interactions energy: -140.776 where: short stacking energy: -60.536 Base-Backbone interact. energy: -0.964 local terms energy: -68.061505 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -212.071400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.071400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.071400 (E_RNA) where: Base-Base interactions energy: -130.427 where: short stacking energy: -63.697 Base-Backbone interact. energy: -0.800 local terms energy: -80.843720 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -168.047913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.047913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.047913 (E_RNA) where: Base-Base interactions energy: -111.102 where: short stacking energy: -52.277 Base-Backbone interact. energy: -0.035 local terms energy: -56.911145 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -10.675 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -178.603053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.603053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.603053 (E_RNA) where: Base-Base interactions energy: -106.602 where: short stacking energy: -57.249 Base-Backbone interact. energy: -0.552 local terms energy: -71.448888 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -141.554446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.554446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.554446 (E_RNA) where: Base-Base interactions energy: -80.786 where: short stacking energy: -39.314 Base-Backbone interact. energy: -0.183 local terms energy: -60.584899 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -100.669769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.669769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.669769 (E_RNA) where: Base-Base interactions energy: -46.823 where: short stacking energy: -32.580 Base-Backbone interact. energy: -0.030 local terms energy: -53.816511 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -11.739 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -94.314599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.314599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.314599 (E_RNA) where: Base-Base interactions energy: -44.930 where: short stacking energy: -38.274 Base-Backbone interact. energy: -0.086 local terms energy: -49.298360 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: 1.271 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: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -79.073231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.073231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.073231 (E_RNA) where: Base-Base interactions energy: -23.458 where: short stacking energy: -19.054 Base-Backbone interact. energy: -0.294 local terms energy: -55.321943 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -1.641 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: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -81.265420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.265420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.265420 (E_RNA) where: Base-Base interactions energy: -38.533 where: short stacking energy: -29.162 Base-Backbone interact. energy: -0.221 local terms energy: -42.510765 where: bonds (distance) C4'-P energy: -10.246 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -2.391 tors. eta vs tors. theta energy: 3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -212.388353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.388353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.388353 (E_RNA) where: Base-Base interactions energy: -136.092 where: short stacking energy: -65.101 Base-Backbone interact. energy: -0.465 local terms energy: -75.831680 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -216.395779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.395779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.395779 (E_RNA) where: Base-Base interactions energy: -138.949 where: short stacking energy: -61.612 Base-Backbone interact. energy: -0.635 local terms energy: -76.811305 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -205.235403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.235403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.235403 (E_RNA) where: Base-Base interactions energy: -135.697 where: short stacking energy: -55.783 Base-Backbone interact. energy: -0.001 local terms energy: -69.537560 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -183.165147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.165147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.165147 (E_RNA) where: Base-Base interactions energy: -112.344 where: short stacking energy: -49.905 Base-Backbone interact. energy: -0.144 local terms energy: -70.677118 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -151.516917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.516917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.516917 (E_RNA) where: Base-Base interactions energy: -94.331 where: short stacking energy: -53.366 Base-Backbone interact. energy: -0.175 local terms energy: -57.010578 where: bonds (distance) C4'-P energy: -10.448 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -12.283 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: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -138.765239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.765239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.765239 (E_RNA) where: Base-Base interactions energy: -81.240 where: short stacking energy: -52.699 Base-Backbone interact. energy: -0.046 local terms energy: -57.479517 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -11.238 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -4.771 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -105.433128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.433128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.433128 (E_RNA) where: Base-Base interactions energy: -46.149 where: short stacking energy: -45.055 Base-Backbone interact. energy: -0.104 local terms energy: -59.180655 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -90.834648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.834648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.834648 (E_RNA) where: Base-Base interactions energy: -37.681 where: short stacking energy: -37.681 Base-Backbone interact. energy: -0.077 local terms energy: -53.076265 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -10.834 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -12.495 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: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -113.496162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.496162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.496162 (E_RNA) where: Base-Base interactions energy: -65.726 where: short stacking energy: -34.062 Base-Backbone interact. energy: -0.442 local terms energy: -47.327444 where: bonds (distance) C4'-P energy: -5.332 bonds (distance) P-C4' energy: -9.867 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -13.002 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: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -79.169617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.169617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.169617 (E_RNA) where: Base-Base interactions energy: -39.463 where: short stacking energy: -23.536 Base-Backbone interact. energy: 0.814 local terms energy: -40.520390 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -8.864 flat angles P-C4'-P energy: -9.024 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: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -206.062715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.062715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.062715 (E_RNA) where: Base-Base interactions energy: -141.333 where: short stacking energy: -59.679 Base-Backbone interact. energy: 0.233 local terms energy: -64.963243 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -12.202 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -8.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -211.820340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.820340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.820340 (E_RNA) where: Base-Base interactions energy: -130.657 where: short stacking energy: -68.269 Base-Backbone interact. energy: -0.067 local terms energy: -81.096449 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -202.127333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.127333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.127333 (E_RNA) where: Base-Base interactions energy: -132.614 where: short stacking energy: -56.595 Base-Backbone interact. energy: -0.089 local terms energy: -69.423902 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -153.007938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.007938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.007938 (E_RNA) where: Base-Base interactions energy: -87.370 where: short stacking energy: -35.940 Base-Backbone interact. energy: -0.753 local terms energy: -64.884526 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -3.474 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: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -174.991257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.991257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.991257 (E_RNA) where: Base-Base interactions energy: -104.457 where: short stacking energy: -55.609 Base-Backbone interact. energy: -0.749 local terms energy: -69.784740 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -13.934 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: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -134.579592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.579592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.579592 (E_RNA) where: Base-Base interactions energy: -68.088 where: short stacking energy: -46.513 Base-Backbone interact. energy: 0.245 local terms energy: -66.736675 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -7.873 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: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -101.189609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.189609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.189609 (E_RNA) where: Base-Base interactions energy: -38.794 where: short stacking energy: -34.848 Base-Backbone interact. energy: -0.963 local terms energy: -61.432903 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -159.536241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.536241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.536241 (E_RNA) where: Base-Base interactions energy: -106.060 where: short stacking energy: -50.434 Base-Backbone interact. energy: -0.056 local terms energy: -53.419945 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -96.374810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.374810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.374810 (E_RNA) where: Base-Base interactions energy: -42.715 where: short stacking energy: -42.715 Base-Backbone interact. energy: -0.072 local terms energy: -53.586995 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: 1.083 tors. eta vs tors. theta energy: -9.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -78.861979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.861979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.861979 (E_RNA) where: Base-Base interactions energy: -36.095 where: short stacking energy: -24.541 Base-Backbone interact. energy: -0.263 local terms energy: -42.503373 where: bonds (distance) C4'-P energy: -4.203 bonds (distance) P-C4' energy: -11.155 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -222.656774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.656774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.656774 (E_RNA) where: Base-Base interactions energy: -147.913 where: short stacking energy: -67.225 Base-Backbone interact. energy: -0.004 local terms energy: -74.739915 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -198.770627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.770627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.770627 (E_RNA) where: Base-Base interactions energy: -132.068 where: short stacking energy: -58.282 Base-Backbone interact. energy: 0.278 local terms energy: -66.980554 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -12.023 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: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -205.430054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.430054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.430054 (E_RNA) where: Base-Base interactions energy: -134.861 where: short stacking energy: -64.343 Base-Backbone interact. energy: -0.006 local terms energy: -70.563347 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -13.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -146.847216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.847216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.847216 (E_RNA) where: Base-Base interactions energy: -90.406 where: short stacking energy: -46.114 Base-Backbone interact. energy: 0.676 local terms energy: -57.117136 where: bonds (distance) C4'-P energy: -10.527 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -9.136 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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -151.051305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.051305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.051305 (E_RNA) where: Base-Base interactions energy: -81.908 where: short stacking energy: -53.674 Base-Backbone interact. energy: -0.082 local terms energy: -69.061597 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -12.456 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: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -147.289989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.289989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.289989 (E_RNA) where: Base-Base interactions energy: -82.716 where: short stacking energy: -36.577 Base-Backbone interact. energy: -0.032 local terms energy: -64.541824 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -176.195616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.195616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.195616 (E_RNA) where: Base-Base interactions energy: -108.605 where: short stacking energy: -54.010 Base-Backbone interact. energy: -0.229 local terms energy: -67.361906 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -12.192 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: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -90.358435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.358435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.358435 (E_RNA) where: Base-Base interactions energy: -28.879 where: short stacking energy: -28.954 Base-Backbone interact. energy: -0.215 local terms energy: -61.264269 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -81.977093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.977093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.977093 (E_RNA) where: Base-Base interactions energy: -32.421 where: short stacking energy: -32.420 Base-Backbone interact. energy: -0.269 local terms energy: -49.286946 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -11.341 flat angles P-C4'-P energy: -4.193 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -87.986090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.986090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.986090 (E_RNA) where: Base-Base interactions energy: -35.716 where: short stacking energy: -28.390 Base-Backbone interact. energy: -0.168 local terms energy: -52.101921 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -4.744 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -223.800689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.800689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.800689 (E_RNA) where: Base-Base interactions energy: -150.721 where: short stacking energy: -69.853 Base-Backbone interact. energy: -0.101 local terms energy: -72.979383 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -234.409467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.409467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.409467 (E_RNA) where: Base-Base interactions energy: -167.848 where: short stacking energy: -63.554 Base-Backbone interact. energy: -0.273 local terms energy: -66.287479 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -207.660302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.660302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.660302 (E_RNA) where: Base-Base interactions energy: -139.127 where: short stacking energy: -53.839 Base-Backbone interact. energy: 0.474 local terms energy: -69.007243 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -8.703 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: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -193.459949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.459949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.459949 (E_RNA) where: Base-Base interactions energy: -123.781 where: short stacking energy: -48.345 Base-Backbone interact. energy: -1.414 local terms energy: -68.264706 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -140.094457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.094457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.094457 (E_RNA) where: Base-Base interactions energy: -78.985 where: short stacking energy: -39.482 Base-Backbone interact. energy: -0.075 local terms energy: -61.033875 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -8.417 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: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -189.108026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.108026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.108026 (E_RNA) where: Base-Base interactions energy: -123.439 where: short stacking energy: -57.738 Base-Backbone interact. energy: -0.034 local terms energy: -65.635078 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -16.060 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: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -130.525133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.525133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.525133 (E_RNA) where: Base-Base interactions energy: -67.537 where: short stacking energy: -26.709 Base-Backbone interact. energy: -0.909 local terms energy: -62.079944 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -104.234793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.234793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.234793 (E_RNA) where: Base-Base interactions energy: -48.068 where: short stacking energy: -39.648 Base-Backbone interact. energy: -0.099 local terms energy: -56.067927 where: bonds (distance) C4'-P energy: -7.415 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -10.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -82.986112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.986112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.986112 (E_RNA) where: Base-Base interactions energy: -26.790 where: short stacking energy: -26.790 Base-Backbone interact. energy: -0.489 local terms energy: -55.707922 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -8.396 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: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -98.163638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.163638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.163638 (E_RNA) where: Base-Base interactions energy: -55.087 where: short stacking energy: -29.266 Base-Backbone interact. energy: -0.187 local terms energy: -42.889444 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -10.897 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -6.896 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: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -230.440229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.440229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.440229 (E_RNA) where: Base-Base interactions energy: -162.970 where: short stacking energy: -62.553 Base-Backbone interact. energy: -0.285 local terms energy: -67.185682 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -3.982 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: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -221.260380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.260380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.260380 (E_RNA) where: Base-Base interactions energy: -154.410 where: short stacking energy: -69.257 Base-Backbone interact. energy: -0.062 local terms energy: -66.788216 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -2.789 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -208.929061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.929061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.929061 (E_RNA) where: Base-Base interactions energy: -134.615 where: short stacking energy: -58.717 Base-Backbone interact. energy: 1.467 local terms energy: -75.780873 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -189.974396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.974396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.974396 (E_RNA) where: Base-Base interactions energy: -130.173 where: short stacking energy: -52.348 Base-Backbone interact. energy: -0.447 local terms energy: -59.354976 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -10.052 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: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -197.779477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.779477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.779477 (E_RNA) where: Base-Base interactions energy: -131.651 where: short stacking energy: -59.959 Base-Backbone interact. energy: -0.209 local terms energy: -65.919672 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -14.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -140.288598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.288598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.288598 (E_RNA) where: Base-Base interactions energy: -77.192 where: short stacking energy: -45.420 Base-Backbone interact. energy: -0.024 local terms energy: -63.073382 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -12.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -136.396949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.396949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.396949 (E_RNA) where: Base-Base interactions energy: -79.058 where: short stacking energy: -39.506 Base-Backbone interact. energy: -0.001 local terms energy: -57.337817 where: bonds (distance) C4'-P energy: -9.845 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -89.914568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.914568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.914568 (E_RNA) where: Base-Base interactions energy: -44.053 where: short stacking energy: -29.786 Base-Backbone interact. energy: -0.547 local terms energy: -45.314290 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -94.377256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.377256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.377256 (E_RNA) where: Base-Base interactions energy: -38.609 where: short stacking energy: -38.237 Base-Backbone interact. energy: -0.007 local terms energy: -55.761242 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -8.840 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -11.755 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: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -76.990664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.990664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.990664 (E_RNA) where: Base-Base interactions energy: -30.207 where: short stacking energy: -29.639 Base-Backbone interact. energy: -0.257 local terms energy: -46.526978 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -233.867308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.867308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.867308 (E_RNA) where: Base-Base interactions energy: -165.683 where: short stacking energy: -66.419 Base-Backbone interact. energy: -0.980 local terms energy: -67.204229 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -5.047 tors. eta vs tors. theta energy: -18.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -215.636054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.636054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.636054 (E_RNA) where: Base-Base interactions energy: -140.509 where: short stacking energy: -64.437 Base-Backbone interact. energy: -0.204 local terms energy: -74.923415 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -213.724438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.724438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.724438 (E_RNA) where: Base-Base interactions energy: -141.512 where: short stacking energy: -65.542 Base-Backbone interact. energy: -0.047 local terms energy: -72.165661 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -205.169670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.169670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.169670 (E_RNA) where: Base-Base interactions energy: -133.726 where: short stacking energy: -62.571 Base-Backbone interact. energy: -0.144 local terms energy: -71.300225 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -15.239 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: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -171.271677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.271677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.271677 (E_RNA) where: Base-Base interactions energy: -111.661 where: short stacking energy: -43.414 Base-Backbone interact. energy: -0.114 local terms energy: -59.496436 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -140.077189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.077189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.077189 (E_RNA) where: Base-Base interactions energy: -72.610 where: short stacking energy: -40.459 Base-Backbone interact. energy: -0.124 local terms energy: -67.343005 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -10.290 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -140.612153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.612153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.612153 (E_RNA) where: Base-Base interactions energy: -87.609 where: short stacking energy: -48.251 Base-Backbone interact. energy: -0.491 local terms energy: -52.511810 where: bonds (distance) C4'-P energy: -9.375 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -11.097 flat angles P-C4'-P energy: -1.361 tors. eta vs tors. theta energy: -10.879 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -100.445378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.445378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.445378 (E_RNA) where: Base-Base interactions energy: -46.843 where: short stacking energy: -42.177 Base-Backbone interact. energy: -0.098 local terms energy: -53.504577 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -6.787 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -5.734 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: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -83.801958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.801958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.801958 (E_RNA) where: Base-Base interactions energy: -36.045 where: short stacking energy: -27.879 Base-Backbone interact. energy: -0.068 local terms energy: -47.689331 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -11.517 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: 2.435 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: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -79.097265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.097265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.097265 (E_RNA) where: Base-Base interactions energy: -29.389 where: short stacking energy: -29.104 Base-Backbone interact. energy: -0.343 local terms energy: -49.365567 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -235.548097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.548097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.548097 (E_RNA) where: Base-Base interactions energy: -165.911 where: short stacking energy: -63.856 Base-Backbone interact. energy: -0.464 local terms energy: -69.173470 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -2.498 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -217.900495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.900495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.900495 (E_RNA) where: Base-Base interactions energy: -140.358 where: short stacking energy: -58.570 Base-Backbone interact. energy: -0.595 local terms energy: -76.947757 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -11.710 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: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -220.048373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.048373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.048373 (E_RNA) where: Base-Base interactions energy: -148.069 where: short stacking energy: -70.277 Base-Backbone interact. energy: -0.091 local terms energy: -71.888424 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -203.320480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.320480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.320480 (E_RNA) where: Base-Base interactions energy: -128.094 where: short stacking energy: -54.068 Base-Backbone interact. energy: -0.579 local terms energy: -74.647856 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -182.295424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.295424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.295424 (E_RNA) where: Base-Base interactions energy: -117.558 where: short stacking energy: -47.512 Base-Backbone interact. energy: -0.267 local terms energy: -64.470912 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -9.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -150.339187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.339187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.339187 (E_RNA) where: Base-Base interactions energy: -80.986 where: short stacking energy: -39.927 Base-Backbone interact. energy: -0.261 local terms energy: -69.091818 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -11.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -105.669163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.669163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.669163 (E_RNA) where: Base-Base interactions energy: -48.366 where: short stacking energy: -32.477 Base-Backbone interact. energy: -1.111 local terms energy: -56.191989 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -138.526590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.526590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.526590 (E_RNA) where: Base-Base interactions energy: -99.619 where: short stacking energy: -39.492 Base-Backbone interact. energy: -0.212 local terms energy: -38.695153 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -4.140 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -87.099548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.099548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.099548 (E_RNA) where: Base-Base interactions energy: -40.554 where: short stacking energy: -28.427 Base-Backbone interact. energy: -0.124 local terms energy: -46.421181 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -5.087 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: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -89.984746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.984746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.984746 (E_RNA) where: Base-Base interactions energy: -47.975 where: short stacking energy: -15.619 Base-Backbone interact. energy: 0.180 local terms energy: -42.190211 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -7.213 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: 0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -228.619777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.619777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.619777 (E_RNA) where: Base-Base interactions energy: -160.536 where: short stacking energy: -72.850 Base-Backbone interact. energy: -0.992 local terms energy: -67.091407 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -4.516 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -225.791854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.791854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.791854 (E_RNA) where: Base-Base interactions energy: -151.584 where: short stacking energy: -67.456 Base-Backbone interact. energy: -0.611 local terms energy: -73.597100 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -212.960407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.960407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.960407 (E_RNA) where: Base-Base interactions energy: -139.561 where: short stacking energy: -52.113 Base-Backbone interact. energy: -0.835 local terms energy: -72.564684 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -14.479 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: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -206.883059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.883059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.883059 (E_RNA) where: Base-Base interactions energy: -129.011 where: short stacking energy: -73.726 Base-Backbone interact. energy: -0.033 local terms energy: -77.838636 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -181.042343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.042343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.042343 (E_RNA) where: Base-Base interactions energy: -115.554 where: short stacking energy: -46.001 Base-Backbone interact. energy: -1.411 local terms energy: -64.077572 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -12.507 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: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -117.998317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.998317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.998317 (E_RNA) where: Base-Base interactions energy: -49.634 where: short stacking energy: -42.359 Base-Backbone interact. energy: -0.209 local terms energy: -68.155364 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -153.863395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.863395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.863395 (E_RNA) where: Base-Base interactions energy: -91.032 where: short stacking energy: -59.377 Base-Backbone interact. energy: 0.743 local terms energy: -63.574317 where: bonds (distance) C4'-P energy: -8.597 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -109.482141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.482141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.482141 (E_RNA) where: Base-Base interactions energy: -60.349 where: short stacking energy: -34.112 Base-Backbone interact. energy: 0.454 local terms energy: -49.587075 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -79.290991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.290991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.290991 (E_RNA) where: Base-Base interactions energy: -36.419 where: short stacking energy: -29.889 Base-Backbone interact. energy: 0.283 local terms energy: -43.155333 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -7.267 flat angles P-C4'-P energy: -4.236 tors. eta vs tors. theta energy: -0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -84.647464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.647464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.647464 (E_RNA) where: Base-Base interactions energy: -34.401 where: short stacking energy: -24.435 Base-Backbone interact. energy: -0.002 local terms energy: -50.245008 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -2.988 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: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -228.009308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.009308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.009308 (E_RNA) where: Base-Base interactions energy: -152.945 where: short stacking energy: -67.509 Base-Backbone interact. energy: -0.007 local terms energy: -75.057085 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -224.951535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.951535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.951535 (E_RNA) where: Base-Base interactions energy: -157.974 where: short stacking energy: -68.288 Base-Backbone interact. energy: -0.078 local terms energy: -66.899491 where: bonds (distance) C4'-P energy: -8.524 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -7.890 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: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -224.543880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.543880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.543880 (E_RNA) where: Base-Base interactions energy: -143.942 where: short stacking energy: -74.052 Base-Backbone interact. energy: 0.135 local terms energy: -80.736901 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -204.968500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.968500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.968500 (E_RNA) where: Base-Base interactions energy: -134.604 where: short stacking energy: -52.774 Base-Backbone interact. energy: -0.379 local terms energy: -69.985255 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -11.388 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: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -153.312081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.312081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.312081 (E_RNA) where: Base-Base interactions energy: -101.026 where: short stacking energy: -49.132 Base-Backbone interact. energy: -0.506 local terms energy: -51.779882 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -9.500 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -105.582447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.582447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.582447 (E_RNA) where: Base-Base interactions energy: -40.565 where: short stacking energy: -38.481 Base-Backbone interact. energy: 0.219 local terms energy: -65.236637 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -9.484 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: 38 Temperature: 1.200000 Total energy: -151.977676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.977676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.977676 (E_RNA) where: Base-Base interactions energy: -86.476 where: short stacking energy: -44.131 Base-Backbone interact. energy: -0.148 local terms energy: -65.354352 where: bonds (distance) C4'-P energy: -9.923 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -99.568853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.568853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.568853 (E_RNA) where: Base-Base interactions energy: -33.821 where: short stacking energy: -33.214 Base-Backbone interact. energy: -0.027 local terms energy: -65.720499 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -97.082154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.082154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.082154 (E_RNA) where: Base-Base interactions energy: -44.733 where: short stacking energy: -24.551 Base-Backbone interact. energy: -0.289 local terms energy: -52.060061 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -7.372 flat angles P-C4'-P energy: -10.612 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: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -79.534725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.534725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.534725 (E_RNA) where: Base-Base interactions energy: -29.253 where: short stacking energy: -28.328 Base-Backbone interact. energy: -0.456 local terms energy: -49.825666 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -4.387 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: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -229.254042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.254042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.254042 (E_RNA) where: Base-Base interactions energy: -148.160 where: short stacking energy: -64.867 Base-Backbone interact. energy: -0.174 local terms energy: -80.920059 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -225.390517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.390517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.390517 (E_RNA) where: Base-Base interactions energy: -147.129 where: short stacking energy: -82.266 Base-Backbone interact. energy: -0.066 local terms energy: -78.195513 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -207.557671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.557671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.557671 (E_RNA) where: Base-Base interactions energy: -146.017 where: short stacking energy: -65.879 Base-Backbone interact. energy: -0.208 local terms energy: -61.332767 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -7.893 flat angles P-C4'-P energy: -8.714 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: 39 Temperature: 1.050000 Total energy: -199.218154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.218154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.218154 (E_RNA) where: Base-Base interactions energy: -126.823 where: short stacking energy: -55.991 Base-Backbone interact. energy: -0.031 local terms energy: -72.364447 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -143.485000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.485000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.485000 (E_RNA) where: Base-Base interactions energy: -80.872 where: short stacking energy: -50.698 Base-Backbone interact. energy: -0.014 local terms energy: -62.599121 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -10.453 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -8.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -172.333992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.333992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.333992 (E_RNA) where: Base-Base interactions energy: -102.747 where: short stacking energy: -57.998 Base-Backbone interact. energy: -0.038 local terms energy: -69.549839 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -9.908 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: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -110.474018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.474018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.474018 (E_RNA) where: Base-Base interactions energy: -48.440 where: short stacking energy: -44.213 Base-Backbone interact. energy: 0.408 local terms energy: -62.442069 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -8.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -89.745630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.745630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.745630 (E_RNA) where: Base-Base interactions energy: -34.902 where: short stacking energy: -31.392 Base-Backbone interact. energy: -0.016 local terms energy: -54.827694 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -82.624153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.624153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.624153 (E_RNA) where: Base-Base interactions energy: -31.280 where: short stacking energy: -30.786 Base-Backbone interact. energy: -0.097 local terms energy: -51.247161 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -90.866985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.866985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.866985 (E_RNA) where: Base-Base interactions energy: -38.082 where: short stacking energy: -28.990 Base-Backbone interact. energy: 0.719 local terms energy: -53.503183 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -4.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -222.613908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.613908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.613908 (E_RNA) where: Base-Base interactions energy: -145.706 where: short stacking energy: -75.897 Base-Backbone interact. energy: 0.179 local terms energy: -77.087012 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -221.628135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.628135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.628135 (E_RNA) where: Base-Base interactions energy: -148.097 where: short stacking energy: -70.371 Base-Backbone interact. energy: -0.230 local terms energy: -73.300550 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -209.560129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.560129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.560129 (E_RNA) where: Base-Base interactions energy: -135.756 where: short stacking energy: -63.366 Base-Backbone interact. energy: -0.095 local terms energy: -73.709131 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -17.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -205.689666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.689666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.689666 (E_RNA) where: Base-Base interactions energy: -136.243 where: short stacking energy: -61.429 Base-Backbone interact. energy: -0.386 local terms energy: -69.061507 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -4.240 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -177.175302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.175302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.175302 (E_RNA) where: Base-Base interactions energy: -101.946 where: short stacking energy: -52.462 Base-Backbone interact. energy: -0.318 local terms energy: -74.911358 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -14.058 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: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -138.747863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.747863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.747863 (E_RNA) where: Base-Base interactions energy: -71.059 where: short stacking energy: -49.502 Base-Backbone interact. energy: -0.138 local terms energy: -67.550093 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -13.241 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: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -94.117436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.117436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.117436 (E_RNA) where: Base-Base interactions energy: -39.512 where: short stacking energy: -35.286 Base-Backbone interact. energy: 3.356 local terms energy: -57.961737 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: 0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -90.581554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.581554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.581554 (E_RNA) where: Base-Base interactions energy: -39.479 where: short stacking energy: -37.836 Base-Backbone interact. energy: 0.594 local terms energy: -51.697183 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -10.201 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -7.425 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: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -81.034209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.034209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.034209 (E_RNA) where: Base-Base interactions energy: -35.194 where: short stacking energy: -30.335 Base-Backbone interact. energy: -0.131 local terms energy: -45.710108 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -7.494 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -72.859864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.859864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.859864 (E_RNA) where: Base-Base interactions energy: -23.823 where: short stacking energy: -20.909 Base-Backbone interact. energy: -0.269 local terms energy: -48.768322 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: 1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -231.882342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.882342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.882342 (E_RNA) where: Base-Base interactions energy: -151.029 where: short stacking energy: -76.228 Base-Backbone interact. energy: -0.150 local terms energy: -80.703527 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -21.309 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: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -232.091517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.091517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.091517 (E_RNA) where: Base-Base interactions energy: -152.182 where: short stacking energy: -69.331 Base-Backbone interact. energy: -0.072 local terms energy: -79.838016 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -200.328409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.328409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.328409 (E_RNA) where: Base-Base interactions energy: -133.585 where: short stacking energy: -63.066 Base-Backbone interact. energy: -0.460 local terms energy: -66.282834 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -2.325 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -206.729335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.729335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.729335 (E_RNA) where: Base-Base interactions energy: -146.440 where: short stacking energy: -61.415 Base-Backbone interact. energy: -0.167 local terms energy: -60.122573 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -11.002 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: 41 Temperature: 1.100000 Total energy: -190.483237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.483237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.483237 (E_RNA) where: Base-Base interactions energy: -133.586 where: short stacking energy: -56.376 Base-Backbone interact. energy: -0.693 local terms energy: -56.203565 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -9.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -107.528539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.528539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.528539 (E_RNA) where: Base-Base interactions energy: -49.498 where: short stacking energy: -40.174 Base-Backbone interact. energy: 0.347 local terms energy: -58.376785 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -4.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -103.090301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.090301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.090301 (E_RNA) where: Base-Base interactions energy: -46.441 where: short stacking energy: -41.195 Base-Backbone interact. energy: -0.007 local terms energy: -56.642260 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -11.258 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: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -97.627015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.627015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.627015 (E_RNA) where: Base-Base interactions energy: -54.048 where: short stacking energy: -32.708 Base-Backbone interact. energy: -0.008 local terms energy: -43.570318 where: bonds (distance) C4'-P energy: -10.564 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -2.835 tors. eta vs tors. theta energy: -1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -91.752210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.752210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.752210 (E_RNA) where: Base-Base interactions energy: -36.937 where: short stacking energy: -26.264 Base-Backbone interact. energy: -0.216 local terms energy: -54.599180 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -99.224014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.224014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.224014 (E_RNA) where: Base-Base interactions energy: -49.282 where: short stacking energy: -33.484 Base-Backbone interact. energy: -0.289 local terms energy: -49.653171 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -11.003 flat angles P-C4'-P energy: -4.443 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: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -230.056337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.056337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.056337 (E_RNA) where: Base-Base interactions energy: -153.435 where: short stacking energy: -72.531 Base-Backbone interact. energy: 1.546 local terms energy: -78.166995 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -215.126640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.126640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.126640 (E_RNA) where: Base-Base interactions energy: -141.807 where: short stacking energy: -58.539 Base-Backbone interact. energy: -0.078 local terms energy: -73.242329 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -197.172666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.172666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.172666 (E_RNA) where: Base-Base interactions energy: -133.733 where: short stacking energy: -58.161 Base-Backbone interact. energy: -0.183 local terms energy: -63.257579 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -11.744 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -196.449526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.449526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.449526 (E_RNA) where: Base-Base interactions energy: -125.711 where: short stacking energy: -59.933 Base-Backbone interact. energy: 0.078 local terms energy: -70.816324 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -10.323 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -188.183138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.183138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.183138 (E_RNA) where: Base-Base interactions energy: -119.812 where: short stacking energy: -48.163 Base-Backbone interact. energy: -0.216 local terms energy: -68.155514 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -101.036997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.036997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.036997 (E_RNA) where: Base-Base interactions energy: -43.956 where: short stacking energy: -43.956 Base-Backbone interact. energy: -0.108 local terms energy: -56.972385 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -10.651 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -146.517607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.517607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.517607 (E_RNA) where: Base-Base interactions energy: -95.981 where: short stacking energy: -39.720 Base-Backbone interact. energy: -0.150 local terms energy: -50.387225 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -10.226 flat angles P-C4'-P energy: -8.360 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: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -100.201452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.201452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.201452 (E_RNA) where: Base-Base interactions energy: -54.616 where: short stacking energy: -28.328 Base-Backbone interact. energy: 0.064 local terms energy: -45.649307 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -10.406 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -1.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -83.929776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.929776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.929776 (E_RNA) where: Base-Base interactions energy: -40.218 where: short stacking energy: -30.817 Base-Backbone interact. energy: -0.238 local terms energy: -43.474323 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -5.822 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -0.340 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: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -86.181380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.181380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.181380 (E_RNA) where: Base-Base interactions energy: -35.670 where: short stacking energy: -22.721 Base-Backbone interact. energy: -0.127 local terms energy: -50.385092 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -235.335080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.335080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.335080 (E_RNA) where: Base-Base interactions energy: -159.913 where: short stacking energy: -75.617 Base-Backbone interact. energy: -0.084 local terms energy: -75.338310 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -21.400 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -218.572357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.572357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.572357 (E_RNA) where: Base-Base interactions energy: -139.922 where: short stacking energy: -65.155 Base-Backbone interact. energy: -0.823 local terms energy: -77.827208 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -18.623 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: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -216.132243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.132243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.132243 (E_RNA) where: Base-Base interactions energy: -137.553 where: short stacking energy: -71.874 Base-Backbone interact. energy: 0.335 local terms energy: -78.914544 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -206.260601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.260601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.260601 (E_RNA) where: Base-Base interactions energy: -137.837 where: short stacking energy: -61.169 Base-Backbone interact. energy: -0.004 local terms energy: -68.419733 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -184.548766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.548766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.548766 (E_RNA) where: Base-Base interactions energy: -114.621 where: short stacking energy: -57.903 Base-Backbone interact. energy: -0.006 local terms energy: -69.922442 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -189.515684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.515684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.515684 (E_RNA) where: Base-Base interactions energy: -134.073 where: short stacking energy: -52.148 Base-Backbone interact. energy: -0.040 local terms energy: -55.402969 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -0.472 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -94.694306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.694306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.694306 (E_RNA) where: Base-Base interactions energy: -51.476 where: short stacking energy: -39.215 Base-Backbone interact. energy: -0.183 local terms energy: -43.035305 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -8.589 flat angles P-C4'-P energy: -2.198 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: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -75.519612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.519612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.519612 (E_RNA) where: Base-Base interactions energy: -22.078 where: short stacking energy: -21.940 Base-Backbone interact. energy: -0.389 local terms energy: -53.051825 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -92.361532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.361532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.361532 (E_RNA) where: Base-Base interactions energy: -38.693 where: short stacking energy: -30.175 Base-Backbone interact. energy: -0.019 local terms energy: -53.649122 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -10.308 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -1.656 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: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -82.008635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.008635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.008635 (E_RNA) where: Base-Base interactions energy: -23.050 where: short stacking energy: -23.050 Base-Backbone interact. energy: 2.138 local terms energy: -61.096498 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -232.045944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.045944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.045944 (E_RNA) where: Base-Base interactions energy: -156.507 where: short stacking energy: -74.955 Base-Backbone interact. energy: -0.100 local terms energy: -75.438972 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -21.786 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: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -222.602731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.602731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.602731 (E_RNA) where: Base-Base interactions energy: -153.980 where: short stacking energy: -72.311 Base-Backbone interact. energy: 0.225 local terms energy: -68.848294 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -1.737 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -209.025673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.025673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.025673 (E_RNA) where: Base-Base interactions energy: -132.190 where: short stacking energy: -63.346 Base-Backbone interact. energy: -0.074 local terms energy: -76.762077 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -218.455899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.455899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.455899 (E_RNA) where: Base-Base interactions energy: -145.955 where: short stacking energy: -63.337 Base-Backbone interact. energy: -0.007 local terms energy: -72.493487 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -193.436474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.436474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.436474 (E_RNA) where: Base-Base interactions energy: -124.247 where: short stacking energy: -48.473 Base-Backbone interact. energy: -0.072 local terms energy: -69.117696 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -17.390 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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -185.654476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.654476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.654476 (E_RNA) where: Base-Base interactions energy: -122.780 where: short stacking energy: -46.911 Base-Backbone interact. energy: -0.115 local terms energy: -62.759202 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -4.567 tors. eta vs tors. theta energy: -11.030 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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -108.421599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.421599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.421599 (E_RNA) where: Base-Base interactions energy: -53.858 where: short stacking energy: -36.375 Base-Backbone interact. energy: -0.202 local terms energy: -54.361724 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -100.172640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.172640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.172640 (E_RNA) where: Base-Base interactions energy: -40.171 where: short stacking energy: -38.564 Base-Backbone interact. energy: -0.946 local terms energy: -59.055520 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -9.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -87.897761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.897761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.897761 (E_RNA) where: Base-Base interactions energy: -34.738 where: short stacking energy: -34.738 Base-Backbone interact. energy: -0.541 local terms energy: -52.619348 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -82.339776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.339776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.339776 (E_RNA) where: Base-Base interactions energy: -34.349 where: short stacking energy: -29.456 Base-Backbone interact. energy: -0.353 local terms energy: -47.638398 where: bonds (distance) C4'-P energy: -7.407 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -231.574768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.574768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.574768 (E_RNA) where: Base-Base interactions energy: -152.285 where: short stacking energy: -69.774 Base-Backbone interact. energy: -0.072 local terms energy: -79.216981 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -231.441740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.441740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.441740 (E_RNA) where: Base-Base interactions energy: -152.902 where: short stacking energy: -70.726 Base-Backbone interact. energy: -0.251 local terms energy: -78.288223 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -5.944 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: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -199.270497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.270497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.270497 (E_RNA) where: Base-Base interactions energy: -131.175 where: short stacking energy: -62.917 Base-Backbone interact. energy: -0.271 local terms energy: -67.823967 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -198.374990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.374990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.374990 (E_RNA) where: Base-Base interactions energy: -130.309 where: short stacking energy: -51.245 Base-Backbone interact. energy: 0.702 local terms energy: -68.767856 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -10.238 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -196.793149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.793149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.793149 (E_RNA) where: Base-Base interactions energy: -128.506 where: short stacking energy: -50.466 Base-Backbone interact. energy: -0.050 local terms energy: -68.237137 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -13.284 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: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -191.730127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.730127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.730127 (E_RNA) where: Base-Base interactions energy: -132.086 where: short stacking energy: -53.689 Base-Backbone interact. energy: 0.664 local terms energy: -60.308792 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -10.962 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -12.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -98.174352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.174352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.174352 (E_RNA) where: Base-Base interactions energy: -46.258 where: short stacking energy: -39.453 Base-Backbone interact. energy: -0.312 local terms energy: -51.604277 where: bonds (distance) C4'-P energy: -10.155 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -92.158239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.158239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.158239 (E_RNA) where: Base-Base interactions energy: -33.296 where: short stacking energy: -33.296 Base-Backbone interact. energy: -0.005 local terms energy: -58.857500 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -12.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -100.568986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.568986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.568986 (E_RNA) where: Base-Base interactions energy: -42.643 where: short stacking energy: -32.923 Base-Backbone interact. energy: -0.090 local terms energy: -57.835482 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -83.425226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.425226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.425226 (E_RNA) where: Base-Base interactions energy: -32.323 where: short stacking energy: -31.265 Base-Backbone interact. energy: -0.244 local terms energy: -50.858276 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: 0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -226.167669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.167669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.167669 (E_RNA) where: Base-Base interactions energy: -151.820 where: short stacking energy: -70.567 Base-Backbone interact. energy: -0.006 local terms energy: -74.342193 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -221.735621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.735621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.735621 (E_RNA) where: Base-Base interactions energy: -150.659 where: short stacking energy: -62.591 Base-Backbone interact. energy: -0.117 local terms energy: -70.959846 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -4.191 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -198.383630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.383630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.383630 (E_RNA) where: Base-Base interactions energy: -129.722 where: short stacking energy: -66.142 Base-Backbone interact. energy: -0.521 local terms energy: -68.140492 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -200.817670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.817670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.817670 (E_RNA) where: Base-Base interactions energy: -127.646 where: short stacking energy: -64.079 Base-Backbone interact. energy: -0.000 local terms energy: -73.171721 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -19.476 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: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -208.634900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.634900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.634900 (E_RNA) where: Base-Base interactions energy: -137.748 where: short stacking energy: -57.360 Base-Backbone interact. energy: -0.184 local terms energy: -70.702756 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -175.035326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.035326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.035326 (E_RNA) where: Base-Base interactions energy: -114.859 where: short stacking energy: -51.331 Base-Backbone interact. energy: -0.011 local terms energy: -60.165200 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -7.286 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: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -98.780822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.780822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.780822 (E_RNA) where: Base-Base interactions energy: -44.481 where: short stacking energy: -26.877 Base-Backbone interact. energy: -0.070 local terms energy: -54.230096 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -9.323 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -2.609 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: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -91.709391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.709391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.709391 (E_RNA) where: Base-Base interactions energy: -34.643 where: short stacking energy: -34.154 Base-Backbone interact. energy: -0.376 local terms energy: -56.689575 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -91.658048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.658048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.658048 (E_RNA) where: Base-Base interactions energy: -34.664 where: short stacking energy: -33.222 Base-Backbone interact. energy: -0.109 local terms energy: -56.885784 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -89.716263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.716263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.716263 (E_RNA) where: Base-Base interactions energy: -38.761 where: short stacking energy: -33.375 Base-Backbone interact. energy: -0.264 local terms energy: -50.691913 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -3.515 tors. eta vs tors. theta energy: -3.806 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: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -232.359679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.359679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.359679 (E_RNA) where: Base-Base interactions energy: -151.773 where: short stacking energy: -62.320 Base-Backbone interact. energy: -0.055 local terms energy: -80.531664 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -19.119 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: 47 Temperature: 0.950000 Total energy: -231.301083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.301083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.301083 (E_RNA) where: Base-Base interactions energy: -153.924 where: short stacking energy: -72.442 Base-Backbone interact. energy: -0.063 local terms energy: -77.313400 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -209.648327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.648327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.648327 (E_RNA) where: Base-Base interactions energy: -133.209 where: short stacking energy: -59.880 Base-Backbone interact. energy: -0.849 local terms energy: -75.590063 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -206.135057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.135057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.135057 (E_RNA) where: Base-Base interactions energy: -142.604 where: short stacking energy: -64.372 Base-Backbone interact. energy: -0.111 local terms energy: -63.419573 where: bonds (distance) C4'-P energy: -6.167 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -8.002 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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -194.290006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.290006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.290006 (E_RNA) where: Base-Base interactions energy: -117.562 where: short stacking energy: -54.894 Base-Backbone interact. energy: 0.918 local terms energy: -77.645417 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -161.291371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.291371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.291371 (E_RNA) where: Base-Base interactions energy: -92.834 where: short stacking energy: -38.701 Base-Backbone interact. energy: -0.270 local terms energy: -68.187585 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -99.644943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.644943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.644943 (E_RNA) where: Base-Base interactions energy: -46.561 where: short stacking energy: -32.102 Base-Backbone interact. energy: -0.130 local terms energy: -52.954129 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -9.294 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -82.838535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.838535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.838535 (E_RNA) where: Base-Base interactions energy: -37.260 where: short stacking energy: -26.804 Base-Backbone interact. energy: -0.184 local terms energy: -45.395065 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: 0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -85.912203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.912203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.912203 (E_RNA) where: Base-Base interactions energy: -36.855 where: short stacking energy: -29.341 Base-Backbone interact. energy: -0.801 local terms energy: -48.256094 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -91.399572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.399572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.399572 (E_RNA) where: Base-Base interactions energy: -37.074 where: short stacking energy: -25.329 Base-Backbone interact. energy: -0.288 local terms energy: -54.037725 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -10.704 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -228.118201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.118201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.118201 (E_RNA) where: Base-Base interactions energy: -152.895 where: short stacking energy: -72.976 Base-Backbone interact. energy: -0.010 local terms energy: -75.213471 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -227.112804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.112804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.112804 (E_RNA) where: Base-Base interactions energy: -149.918 where: short stacking energy: -76.056 Base-Backbone interact. energy: -0.137 local terms energy: -77.057772 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -221.847312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.847312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.847312 (E_RNA) where: Base-Base interactions energy: -139.240 where: short stacking energy: -72.138 Base-Backbone interact. energy: 0.665 local terms energy: -83.272085 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -191.473724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.473724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.473724 (E_RNA) where: Base-Base interactions energy: -130.374 where: short stacking energy: -50.651 Base-Backbone interact. energy: -0.280 local terms energy: -60.819069 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -14.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -206.351484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.351484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.351484 (E_RNA) where: Base-Base interactions energy: -138.338 where: short stacking energy: -64.648 Base-Backbone interact. energy: 0.554 local terms energy: -68.566643 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -155.177695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.177695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.177695 (E_RNA) where: Base-Base interactions energy: -90.161 where: short stacking energy: -46.220 Base-Backbone interact. energy: -0.055 local terms energy: -64.961618 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -9.575 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: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -108.570679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.570679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.570679 (E_RNA) where: Base-Base interactions energy: -45.524 where: short stacking energy: -37.595 Base-Backbone interact. energy: -0.199 local terms energy: -62.847741 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -93.568699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.568699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.568699 (E_RNA) where: Base-Base interactions energy: -29.474 where: short stacking energy: -28.387 Base-Backbone interact. energy: -0.106 local terms energy: -63.987813 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -86.734951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.734951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.734951 (E_RNA) where: Base-Base interactions energy: -35.402 where: short stacking energy: -25.826 Base-Backbone interact. energy: -0.122 local terms energy: -51.210967 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -9.785 flat angles P-C4'-P energy: -10.672 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: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -94.573280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.573280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.573280 (E_RNA) where: Base-Base interactions energy: -31.369 where: short stacking energy: -30.769 Base-Backbone interact. energy: -0.109 local terms energy: -63.096128 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -233.882060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.882060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.882060 (E_RNA) where: Base-Base interactions energy: -155.612 where: short stacking energy: -77.945 Base-Backbone interact. energy: -0.021 local terms energy: -78.249298 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -8.528 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: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -213.872887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.872887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.872887 (E_RNA) where: Base-Base interactions energy: -142.260 where: short stacking energy: -75.458 Base-Backbone interact. energy: -0.029 local terms energy: -71.584347 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -230.112520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.112520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.112520 (E_RNA) where: Base-Base interactions energy: -154.513 where: short stacking energy: -73.436 Base-Backbone interact. energy: -0.073 local terms energy: -75.526780 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -8.923 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: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -204.593277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.593277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.593277 (E_RNA) where: Base-Base interactions energy: -136.670 where: short stacking energy: -59.989 Base-Backbone interact. energy: -0.253 local terms energy: -67.670097 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -3.884 tors. eta vs tors. theta energy: -18.360 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: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -196.589594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.589594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.589594 (E_RNA) where: Base-Base interactions energy: -127.470 where: short stacking energy: -58.726 Base-Backbone interact. energy: -0.764 local terms energy: -68.355670 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -14.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -166.216696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.216696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.216696 (E_RNA) where: Base-Base interactions energy: -98.152 where: short stacking energy: -37.671 Base-Backbone interact. energy: -1.632 local terms energy: -66.432606 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -9.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -88.483547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.483547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.483547 (E_RNA) where: Base-Base interactions energy: -32.718 where: short stacking energy: -28.470 Base-Backbone interact. energy: -0.109 local terms energy: -55.656614 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -1.471 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: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -115.805661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.805661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.805661 (E_RNA) where: Base-Base interactions energy: -68.748 where: short stacking energy: -36.945 Base-Backbone interact. energy: -0.099 local terms energy: -46.958298 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -0.945 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -80.294901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.294901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.294901 (E_RNA) where: Base-Base interactions energy: -29.543 where: short stacking energy: -29.543 Base-Backbone interact. energy: -0.002 local terms energy: -50.749804 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -77.949433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.949433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.949433 (E_RNA) where: Base-Base interactions energy: -26.706 where: short stacking energy: -26.706 Base-Backbone interact. energy: -0.134 local terms energy: -51.109287 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -10.296 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: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -239.696772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.696772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.696772 (E_RNA) where: Base-Base interactions energy: -157.543 where: short stacking energy: -72.187 Base-Backbone interact. energy: -0.025 local terms energy: -82.128636 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -213.075567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.075567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.075567 (E_RNA) where: Base-Base interactions energy: -135.406 where: short stacking energy: -64.271 Base-Backbone interact. energy: -0.131 local terms energy: -77.538662 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -210.484893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.484893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.484893 (E_RNA) where: Base-Base interactions energy: -131.029 where: short stacking energy: -69.880 Base-Backbone interact. energy: -0.638 local terms energy: -78.817155 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -221.483314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.483314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.483314 (E_RNA) where: Base-Base interactions energy: -152.829 where: short stacking energy: -63.368 Base-Backbone interact. energy: -0.100 local terms energy: -68.554299 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -16.935 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: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -197.028825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.028825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.028825 (E_RNA) where: Base-Base interactions energy: -132.433 where: short stacking energy: -63.434 Base-Backbone interact. energy: -0.145 local terms energy: -64.451104 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -186.934133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.934133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.934133 (E_RNA) where: Base-Base interactions energy: -122.774 where: short stacking energy: -62.079 Base-Backbone interact. energy: -0.393 local terms energy: -63.766457 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -150.439922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.439922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.439922 (E_RNA) where: Base-Base interactions energy: -91.775 where: short stacking energy: -42.598 Base-Backbone interact. energy: -0.686 local terms energy: -57.979617 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -109.687088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.687088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.687088 (E_RNA) where: Base-Base interactions energy: -59.142 where: short stacking energy: -40.111 Base-Backbone interact. energy: -0.200 local terms energy: -50.345569 where: bonds (distance) C4'-P energy: -7.583 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -95.794904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.794904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.794904 (E_RNA) where: Base-Base interactions energy: -39.301 where: short stacking energy: -30.446 Base-Backbone interact. energy: -0.735 local terms energy: -55.758326 where: bonds (distance) C4'-P energy: -8.458 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -7.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -82.932144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.932144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.932144 (E_RNA) where: Base-Base interactions energy: -33.481 where: short stacking energy: -33.481 Base-Backbone interact. energy: -0.615 local terms energy: -48.835638 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -228.271578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.271578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.271578 (E_RNA) where: Base-Base interactions energy: -151.864 where: short stacking energy: -70.911 Base-Backbone interact. energy: -0.336 local terms energy: -76.071959 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -7.664 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: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -217.087228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.087228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.087228 (E_RNA) where: Base-Base interactions energy: -135.579 where: short stacking energy: -67.922 Base-Backbone interact. energy: -0.144 local terms energy: -81.364233 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -201.204812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.204812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.204812 (E_RNA) where: Base-Base interactions energy: -130.393 where: short stacking energy: -50.441 Base-Backbone interact. energy: -0.001 local terms energy: -70.810931 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -15.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -198.611881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.611881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.611881 (E_RNA) where: Base-Base interactions energy: -129.201 where: short stacking energy: -60.350 Base-Backbone interact. energy: -0.150 local terms energy: -69.260667 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -215.368940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.368940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.368940 (E_RNA) where: Base-Base interactions energy: -144.421 where: short stacking energy: -65.718 Base-Backbone interact. energy: -0.033 local terms energy: -70.915134 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -186.040606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.040606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.040606 (E_RNA) where: Base-Base interactions energy: -124.228 where: short stacking energy: -62.778 Base-Backbone interact. energy: -0.020 local terms energy: -61.791799 where: bonds (distance) C4'-P energy: -9.096 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -148.563991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.563991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.563991 (E_RNA) where: Base-Base interactions energy: -90.295 where: short stacking energy: -51.452 Base-Backbone interact. energy: -0.263 local terms energy: -58.006247 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -11.065 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -7.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -94.612602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.612602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.612602 (E_RNA) where: Base-Base interactions energy: -41.115 where: short stacking energy: -29.709 Base-Backbone interact. energy: -0.130 local terms energy: -53.367508 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -84.436863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.436863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.436863 (E_RNA) where: Base-Base interactions energy: -29.272 where: short stacking energy: -27.903 Base-Backbone interact. energy: -0.127 local terms energy: -55.037892 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -2.850 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: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -82.669325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.669325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.669325 (E_RNA) where: Base-Base interactions energy: -24.549 where: short stacking energy: -23.850 Base-Backbone interact. energy: -0.090 local terms energy: -58.030346 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -229.969261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.969261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.969261 (E_RNA) where: Base-Base interactions energy: -144.142 where: short stacking energy: -76.468 Base-Backbone interact. energy: -0.036 local terms energy: -85.791068 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -15.374 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: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -229.609641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.609641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.609641 (E_RNA) where: Base-Base interactions energy: -152.023 where: short stacking energy: -69.303 Base-Backbone interact. energy: -0.010 local terms energy: -77.576816 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -205.711031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.711031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.711031 (E_RNA) where: Base-Base interactions energy: -128.675 where: short stacking energy: -65.903 Base-Backbone interact. energy: -0.137 local terms energy: -76.899290 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -198.072700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.072700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.072700 (E_RNA) where: Base-Base interactions energy: -128.548 where: short stacking energy: -58.427 Base-Backbone interact. energy: -0.216 local terms energy: -69.308497 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -12.037 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -197.649991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.649991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.649991 (E_RNA) where: Base-Base interactions energy: -130.716 where: short stacking energy: -51.828 Base-Backbone interact. energy: -0.802 local terms energy: -66.131656 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -220.162817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.162817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.162817 (E_RNA) where: Base-Base interactions energy: -140.649 where: short stacking energy: -63.394 Base-Backbone interact. energy: -0.109 local terms energy: -79.404850 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -141.912988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.912988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.912988 (E_RNA) where: Base-Base interactions energy: -80.942 where: short stacking energy: -45.190 Base-Backbone interact. energy: -0.221 local terms energy: -60.750298 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -83.137685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.137685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.137685 (E_RNA) where: Base-Base interactions energy: -37.883 where: short stacking energy: -21.138 Base-Backbone interact. energy: -0.259 local terms energy: -44.995713 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: 1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -82.311507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.311507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.311507 (E_RNA) where: Base-Base interactions energy: -29.787 where: short stacking energy: -27.988 Base-Backbone interact. energy: -2.356 local terms energy: -50.168298 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -9.312 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -0.807 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: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -81.821378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.821378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.821378 (E_RNA) where: Base-Base interactions energy: -33.279 where: short stacking energy: -33.279 Base-Backbone interact. energy: 2.818 local terms energy: -51.360564 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: 1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -225.778818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.778818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.778818 (E_RNA) where: Base-Base interactions energy: -147.847 where: short stacking energy: -72.270 Base-Backbone interact. energy: -0.004 local terms energy: -77.928493 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -23.207 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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -230.509215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.509215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.509215 (E_RNA) where: Base-Base interactions energy: -148.419 where: short stacking energy: -69.698 Base-Backbone interact. energy: -0.025 local terms energy: -82.064956 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -205.870755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.870755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.870755 (E_RNA) where: Base-Base interactions energy: -131.705 where: short stacking energy: -61.047 Base-Backbone interact. energy: -0.604 local terms energy: -73.561747 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -190.319987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.319987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.319987 (E_RNA) where: Base-Base interactions energy: -120.155 where: short stacking energy: -54.138 Base-Backbone interact. energy: -0.095 local terms energy: -70.069996 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -184.382018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.382018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.382018 (E_RNA) where: Base-Base interactions energy: -121.020 where: short stacking energy: -44.867 Base-Backbone interact. energy: -0.864 local terms energy: -62.498163 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -11.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -188.500627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.500627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.500627 (E_RNA) where: Base-Base interactions energy: -118.390 where: short stacking energy: -47.318 Base-Backbone interact. energy: -0.289 local terms energy: -69.821598 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -11.714 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: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -153.618239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.618239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.618239 (E_RNA) where: Base-Base interactions energy: -89.421 where: short stacking energy: -34.458 Base-Backbone interact. energy: -1.397 local terms energy: -62.801054 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -91.086293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.086293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.086293 (E_RNA) where: Base-Base interactions energy: -39.658 where: short stacking energy: -34.041 Base-Backbone interact. energy: 0.111 local terms energy: -51.539456 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -9.326 flat angles P-C4'-P energy: -7.469 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: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -80.957141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.957141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.957141 (E_RNA) where: Base-Base interactions energy: -27.527 where: short stacking energy: -26.928 Base-Backbone interact. energy: -0.074 local terms energy: -53.355683 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -91.163612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.163612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.163612 (E_RNA) where: Base-Base interactions energy: -45.164 where: short stacking energy: -14.988 Base-Backbone interact. energy: -0.222 local terms energy: -45.777441 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -9.211 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: 2.984 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: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -229.851682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.851682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.851682 (E_RNA) where: Base-Base interactions energy: -155.183 where: short stacking energy: -73.527 Base-Backbone interact. energy: -0.005 local terms energy: -74.664029 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -214.936308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.936308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.936308 (E_RNA) where: Base-Base interactions energy: -138.652 where: short stacking energy: -63.344 Base-Backbone interact. energy: -0.155 local terms energy: -76.128960 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -201.435495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.435495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.435495 (E_RNA) where: Base-Base interactions energy: -134.235 where: short stacking energy: -60.017 Base-Backbone interact. energy: -0.378 local terms energy: -66.822448 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -204.744582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.744582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.744582 (E_RNA) where: Base-Base interactions energy: -140.172 where: short stacking energy: -64.368 Base-Backbone interact. energy: 0.694 local terms energy: -65.266184 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -184.177716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.177716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.177716 (E_RNA) where: Base-Base interactions energy: -116.351 where: short stacking energy: -54.778 Base-Backbone interact. energy: -0.519 local terms energy: -67.307477 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -12.241 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: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -177.132089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.132089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.132089 (E_RNA) where: Base-Base interactions energy: -108.881 where: short stacking energy: -55.952 Base-Backbone interact. energy: -0.047 local terms energy: -68.203631 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -175.319164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.319164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.319164 (E_RNA) where: Base-Base interactions energy: -111.613 where: short stacking energy: -47.780 Base-Backbone interact. energy: 0.578 local terms energy: -64.283996 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -96.936596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.936596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.936596 (E_RNA) where: Base-Base interactions energy: -42.879 where: short stacking energy: -42.879 Base-Backbone interact. energy: -0.204 local terms energy: -53.854011 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -10.113 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -7.063 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: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -92.521012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.521012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.521012 (E_RNA) where: Base-Base interactions energy: -42.465 where: short stacking energy: -30.980 Base-Backbone interact. energy: -0.635 local terms energy: -49.421191 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -90.964119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.964119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.964119 (E_RNA) where: Base-Base interactions energy: -40.723 where: short stacking energy: -27.681 Base-Backbone interact. energy: -0.070 local terms energy: -50.171647 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -3.368 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: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -227.493853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.493853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.493853 (E_RNA) where: Base-Base interactions energy: -150.093 where: short stacking energy: -75.275 Base-Backbone interact. energy: -0.026 local terms energy: -77.374796 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -202.464740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.464740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.464740 (E_RNA) where: Base-Base interactions energy: -124.812 where: short stacking energy: -58.399 Base-Backbone interact. energy: -0.487 local terms energy: -77.165443 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -218.832766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.832766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.832766 (E_RNA) where: Base-Base interactions energy: -149.674 where: short stacking energy: -67.306 Base-Backbone interact. energy: 0.495 local terms energy: -69.653203 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -14.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -196.523498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.523498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.523498 (E_RNA) where: Base-Base interactions energy: -123.164 where: short stacking energy: -53.966 Base-Backbone interact. energy: 0.321 local terms energy: -73.680578 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -12.557 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: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -197.900399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.900399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.900399 (E_RNA) where: Base-Base interactions energy: -131.051 where: short stacking energy: -55.240 Base-Backbone interact. energy: -0.575 local terms energy: -66.274932 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -8.093 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: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -189.432233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.432233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.432233 (E_RNA) where: Base-Base interactions energy: -132.824 where: short stacking energy: -61.709 Base-Backbone interact. energy: -0.002 local terms energy: -56.606900 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -7.814 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -3.423 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -158.296930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.296930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.296930 (E_RNA) where: Base-Base interactions energy: -96.125 where: short stacking energy: -47.054 Base-Backbone interact. energy: -0.021 local terms energy: -62.150522 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -10.855 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -8.711 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: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -137.523959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.523959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.523959 (E_RNA) where: Base-Base interactions energy: -82.962 where: short stacking energy: -43.614 Base-Backbone interact. energy: -0.242 local terms energy: -54.320160 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -88.473647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.473647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.473647 (E_RNA) where: Base-Base interactions energy: -35.625 where: short stacking energy: -24.741 Base-Backbone interact. energy: -0.100 local terms energy: -52.748731 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -80.464627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.464627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.464627 (E_RNA) where: Base-Base interactions energy: -33.329 where: short stacking energy: -32.308 Base-Backbone interact. energy: 0.554 local terms energy: -47.689475 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -225.823846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.823846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.823846 (E_RNA) where: Base-Base interactions energy: -145.582 where: short stacking energy: -70.179 Base-Backbone interact. energy: -0.050 local terms energy: -80.192396 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -221.496306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.496306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.496306 (E_RNA) where: Base-Base interactions energy: -148.856 where: short stacking energy: -58.389 Base-Backbone interact. energy: -0.175 local terms energy: -72.465237 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -204.259987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.259987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.259987 (E_RNA) where: Base-Base interactions energy: -134.919 where: short stacking energy: -49.798 Base-Backbone interact. energy: -0.296 local terms energy: -69.045296 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -214.141113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.141113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.141113 (E_RNA) where: Base-Base interactions energy: -138.824 where: short stacking energy: -66.390 Base-Backbone interact. energy: 0.116 local terms energy: -75.432972 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -201.920176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.920176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.920176 (E_RNA) where: Base-Base interactions energy: -130.756 where: short stacking energy: -61.006 Base-Backbone interact. energy: -0.446 local terms energy: -70.718353 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -178.203115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.203115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.203115 (E_RNA) where: Base-Base interactions energy: -120.096 where: short stacking energy: -54.601 Base-Backbone interact. energy: 1.108 local terms energy: -59.214500 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -12.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -159.112852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.112852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.112852 (E_RNA) where: Base-Base interactions energy: -97.238 where: short stacking energy: -50.520 Base-Backbone interact. energy: -0.080 local terms energy: -61.795522 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -177.257212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.257212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.257212 (E_RNA) where: Base-Base interactions energy: -115.478 where: short stacking energy: -47.825 Base-Backbone interact. energy: -0.129 local terms energy: -61.651135 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -10.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -80.804832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.804832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.804832 (E_RNA) where: Base-Base interactions energy: -28.133 where: short stacking energy: -28.133 Base-Backbone interact. energy: -0.007 local terms energy: -52.665546 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -80.761855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.761855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.761855 (E_RNA) where: Base-Base interactions energy: -28.531 where: short stacking energy: -15.671 Base-Backbone interact. energy: -0.122 local terms energy: -52.108602 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: 0.830 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: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -232.724739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.724739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.724739 (E_RNA) where: Base-Base interactions energy: -155.192 where: short stacking energy: -75.379 Base-Backbone interact. energy: -0.013 local terms energy: -77.519725 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -223.164598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.164598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.164598 (E_RNA) where: Base-Base interactions energy: -157.306 where: short stacking energy: -59.657 Base-Backbone interact. energy: -0.645 local terms energy: -65.213465 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -13.884 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: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -192.250164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.250164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.250164 (E_RNA) where: Base-Base interactions energy: -130.797 where: short stacking energy: -54.522 Base-Backbone interact. energy: 0.406 local terms energy: -61.859081 where: bonds (distance) C4'-P energy: -8.975 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -201.199119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.199119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.199119 (E_RNA) where: Base-Base interactions energy: -130.670 where: short stacking energy: -61.707 Base-Backbone interact. energy: -0.095 local terms energy: -70.433636 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -11.922 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: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -213.044667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.044667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.044667 (E_RNA) where: Base-Base interactions energy: -132.754 where: short stacking energy: -68.156 Base-Backbone interact. energy: -0.003 local terms energy: -80.287628 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -193.089707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.089707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.089707 (E_RNA) where: Base-Base interactions energy: -129.752 where: short stacking energy: -59.072 Base-Backbone interact. energy: -0.376 local terms energy: -62.961436 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -11.972 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -176.744033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.744033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.744033 (E_RNA) where: Base-Base interactions energy: -119.656 where: short stacking energy: -44.214 Base-Backbone interact. energy: -0.192 local terms energy: -56.895393 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -11.023 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -3.885 tors. eta vs tors. theta energy: -10.924 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: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -155.592171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.592171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.592171 (E_RNA) where: Base-Base interactions energy: -91.822 where: short stacking energy: -43.984 Base-Backbone interact. energy: -0.231 local terms energy: -63.538768 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -12.590 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: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -87.985560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.985560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.985560 (E_RNA) where: Base-Base interactions energy: -35.321 where: short stacking energy: -32.909 Base-Backbone interact. energy: 1.165 local terms energy: -53.829350 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -12.365 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -82.392808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.392808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.392808 (E_RNA) where: Base-Base interactions energy: -37.052 where: short stacking energy: -30.827 Base-Backbone interact. energy: 1.239 local terms energy: -46.579936 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -221.706685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.706685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.706685 (E_RNA) where: Base-Base interactions energy: -152.591 where: short stacking energy: -67.821 Base-Backbone interact. energy: -0.043 local terms energy: -69.073358 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -227.954663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.954663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.954663 (E_RNA) where: Base-Base interactions energy: -161.904 where: short stacking energy: -62.271 Base-Backbone interact. energy: -0.059 local terms energy: -65.991191 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -15.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -214.317215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.317215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.317215 (E_RNA) where: Base-Base interactions energy: -145.635 where: short stacking energy: -75.812 Base-Backbone interact. energy: 0.374 local terms energy: -69.056491 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -10.549 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -171.575316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.575316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.575316 (E_RNA) where: Base-Base interactions energy: -102.342 where: short stacking energy: -56.504 Base-Backbone interact. energy: -0.060 local terms energy: -69.173650 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -14.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -205.793386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.793386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.793386 (E_RNA) where: Base-Base interactions energy: -125.974 where: short stacking energy: -59.715 Base-Backbone interact. energy: -0.012 local terms energy: -79.806981 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -190.605674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.605674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.605674 (E_RNA) where: Base-Base interactions energy: -119.868 where: short stacking energy: -49.403 Base-Backbone interact. energy: -0.070 local terms energy: -70.667794 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -153.632528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.632528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.632528 (E_RNA) where: Base-Base interactions energy: -90.956 where: short stacking energy: -40.217 Base-Backbone interact. energy: -0.543 local terms energy: -62.133386 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -6.523 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: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -145.695802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.695802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.695802 (E_RNA) where: Base-Base interactions energy: -83.193 where: short stacking energy: -42.566 Base-Backbone interact. energy: -0.045 local terms energy: -62.457904 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -6.048 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: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -85.597588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.597588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.597588 (E_RNA) where: Base-Base interactions energy: -31.957 where: short stacking energy: -31.957 Base-Backbone interact. energy: -0.390 local terms energy: -53.250518 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -8.218 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: 1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -86.581499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.581499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.581499 (E_RNA) where: Base-Base interactions energy: -39.841 where: short stacking energy: -22.520 Base-Backbone interact. energy: -0.028 local terms energy: -46.712531 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -9.952 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: 3.631 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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -229.475410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.475410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.475410 (E_RNA) where: Base-Base interactions energy: -151.495 where: short stacking energy: -66.794 Base-Backbone interact. energy: -0.579 local terms energy: -77.401723 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -218.209779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.209779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.209779 (E_RNA) where: Base-Base interactions energy: -138.342 where: short stacking energy: -75.363 Base-Backbone interact. energy: -0.684 local terms energy: -79.184048 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -214.122030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.122030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.122030 (E_RNA) where: Base-Base interactions energy: -143.082 where: short stacking energy: -58.394 Base-Backbone interact. energy: -0.197 local terms energy: -70.843151 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -4.239 tors. eta vs tors. theta energy: -15.036 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: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -217.566036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.566036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.566036 (E_RNA) where: Base-Base interactions energy: -142.572 where: short stacking energy: -66.876 Base-Backbone interact. energy: 0.654 local terms energy: -75.648173 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -15.422 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: 59 Temperature: 1.100000 Total energy: -182.957069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.957069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.957069 (E_RNA) where: Base-Base interactions energy: -112.436 where: short stacking energy: -58.141 Base-Backbone interact. energy: -0.183 local terms energy: -70.337822 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -193.040384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.040384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.040384 (E_RNA) where: Base-Base interactions energy: -130.433 where: short stacking energy: -56.597 Base-Backbone interact. energy: -0.051 local terms energy: -62.556680 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -8.365 flat angles P-C4'-P energy: -6.648 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: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -133.493386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.493386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.493386 (E_RNA) where: Base-Base interactions energy: -77.683 where: short stacking energy: -40.385 Base-Backbone interact. energy: -0.017 local terms energy: -55.793215 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -8.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -83.426247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.426247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.426247 (E_RNA) where: Base-Base interactions energy: -34.709 where: short stacking energy: -31.607 Base-Backbone interact. energy: -0.296 local terms energy: -48.421700 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: -1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -133.475019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.475019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.475019 (E_RNA) where: Base-Base interactions energy: -80.228 where: short stacking energy: -38.939 Base-Backbone interact. energy: -0.031 local terms energy: -53.216229 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -7.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -91.713127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.713127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.713127 (E_RNA) where: Base-Base interactions energy: -41.191 where: short stacking energy: -26.310 Base-Backbone interact. energy: -0.315 local terms energy: -50.207594 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -0.056 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: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -224.778271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.778271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.778271 (E_RNA) where: Base-Base interactions energy: -147.670 where: short stacking energy: -75.248 Base-Backbone interact. energy: -0.106 local terms energy: -77.002271 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -11.607 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -233.041933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.041933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.041933 (E_RNA) where: Base-Base interactions energy: -161.866 where: short stacking energy: -68.196 Base-Backbone interact. energy: -0.055 local terms energy: -71.120323 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -218.790853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.790853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.790853 (E_RNA) where: Base-Base interactions energy: -144.109 where: short stacking energy: -72.127 Base-Backbone interact. energy: -0.071 local terms energy: -74.611096 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -216.731436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.731436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.731436 (E_RNA) where: Base-Base interactions energy: -147.730 where: short stacking energy: -64.439 Base-Backbone interact. energy: -0.149 local terms energy: -68.852426 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -17.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -200.675912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.675912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.675912 (E_RNA) where: Base-Base interactions energy: -130.346 where: short stacking energy: -57.925 Base-Backbone interact. energy: -0.829 local terms energy: -69.501872 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -10.542 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: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -176.735891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.735891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.735891 (E_RNA) where: Base-Base interactions energy: -100.297 where: short stacking energy: -54.955 Base-Backbone interact. energy: -0.821 local terms energy: -75.617223 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -17.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -154.092812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.092812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.092812 (E_RNA) where: Base-Base interactions energy: -101.544 where: short stacking energy: -35.733 Base-Backbone interact. energy: -0.466 local terms energy: -52.083098 where: bonds (distance) C4'-P energy: -10.185 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -80.567071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.567071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.567071 (E_RNA) where: Base-Base interactions energy: -31.822 where: short stacking energy: -19.420 Base-Backbone interact. energy: -0.298 local terms energy: -48.446892 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -8.977 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -137.428472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.428472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.428472 (E_RNA) where: Base-Base interactions energy: -70.426 where: short stacking energy: -27.833 Base-Backbone interact. energy: -0.082 local terms energy: -66.919958 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -83.932433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.932433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.932433 (E_RNA) where: Base-Base interactions energy: -28.591 where: short stacking energy: -23.479 Base-Backbone interact. energy: -0.083 local terms energy: -55.259148 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -225.428227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.428227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.428227 (E_RNA) where: Base-Base interactions energy: -145.058 where: short stacking energy: -78.522 Base-Backbone interact. energy: -0.003 local terms energy: -80.367586 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -220.065137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.065137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.065137 (E_RNA) where: Base-Base interactions energy: -140.251 where: short stacking energy: -67.680 Base-Backbone interact. energy: -0.003 local terms energy: -79.811114 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -218.642485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.642485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.642485 (E_RNA) where: Base-Base interactions energy: -147.958 where: short stacking energy: -65.103 Base-Backbone interact. energy: -0.281 local terms energy: -70.404006 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -199.605628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.605628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.605628 (E_RNA) where: Base-Base interactions energy: -131.972 where: short stacking energy: -58.541 Base-Backbone interact. energy: -0.006 local terms energy: -67.628443 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -10.385 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -190.776443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.776443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.776443 (E_RNA) where: Base-Base interactions energy: -120.013 where: short stacking energy: -57.534 Base-Backbone interact. energy: -0.102 local terms energy: -70.661703 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -9.803 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: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -160.825706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.825706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.825706 (E_RNA) where: Base-Base interactions energy: -102.388 where: short stacking energy: -53.096 Base-Backbone interact. energy: -0.092 local terms energy: -58.346304 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -10.032 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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -155.308511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.308511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.308511 (E_RNA) where: Base-Base interactions energy: -100.674 where: short stacking energy: -44.512 Base-Backbone interact. energy: -0.007 local terms energy: -54.626854 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -2.471 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: 61 Temperature: 1.250000 Total energy: -155.338076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.338076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.338076 (E_RNA) where: Base-Base interactions energy: -93.020 where: short stacking energy: -46.461 Base-Backbone interact. energy: -0.136 local terms energy: -62.181868 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -13.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -87.436062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.436062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.436062 (E_RNA) where: Base-Base interactions energy: -28.402 where: short stacking energy: -25.994 Base-Backbone interact. energy: -0.009 local terms energy: -59.024984 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -10.747 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: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -80.066518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.066518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.066518 (E_RNA) where: Base-Base interactions energy: -25.065 where: short stacking energy: -25.065 Base-Backbone interact. energy: -0.369 local terms energy: -54.632477 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -14.292 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: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -218.682130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.682130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.682130 (E_RNA) where: Base-Base interactions energy: -140.911 where: short stacking energy: -76.754 Base-Backbone interact. energy: -0.000 local terms energy: -77.771005 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -8.969 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: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -207.991208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.991208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.991208 (E_RNA) where: Base-Base interactions energy: -130.196 where: short stacking energy: -60.826 Base-Backbone interact. energy: -0.020 local terms energy: -77.774830 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -198.595589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.595589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.595589 (E_RNA) where: Base-Base interactions energy: -127.715 where: short stacking energy: -58.341 Base-Backbone interact. energy: -0.088 local terms energy: -70.793573 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -18.134 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: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -210.970096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.970096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.970096 (E_RNA) where: Base-Base interactions energy: -148.404 where: short stacking energy: -62.512 Base-Backbone interact. energy: -0.176 local terms energy: -62.389954 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -159.745619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.745619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.745619 (E_RNA) where: Base-Base interactions energy: -94.197 where: short stacking energy: -48.301 Base-Backbone interact. energy: -0.293 local terms energy: -65.256006 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -10.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -168.785843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.785843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.785843 (E_RNA) where: Base-Base interactions energy: -105.489 where: short stacking energy: -49.216 Base-Backbone interact. energy: -0.966 local terms energy: -62.331296 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -12.040 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: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -171.753609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.753609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.753609 (E_RNA) where: Base-Base interactions energy: -115.744 where: short stacking energy: -52.246 Base-Backbone interact. energy: -0.125 local terms energy: -55.884346 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -4.278 tors. eta vs tors. theta energy: -11.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -155.170649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.170649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.170649 (E_RNA) where: Base-Base interactions energy: -96.802 where: short stacking energy: -39.006 Base-Backbone interact. energy: -0.285 local terms energy: -58.082898 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -8.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -84.467620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.467620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.467620 (E_RNA) where: Base-Base interactions energy: -33.666 where: short stacking energy: -28.166 Base-Backbone interact. energy: -0.443 local terms energy: -50.358789 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -79.143884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.143884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.143884 (E_RNA) where: Base-Base interactions energy: -39.403 where: short stacking energy: -17.141 Base-Backbone interact. energy: -1.268 local terms energy: -38.473109 where: bonds (distance) C4'-P energy: -10.280 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -8.625 flat angles P-C4'-P energy: -8.987 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: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -217.847388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.847388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.847388 (E_RNA) where: Base-Base interactions energy: -138.443 where: short stacking energy: -73.727 Base-Backbone interact. energy: -0.003 local terms energy: -79.401345 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -21.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -221.390625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.390625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.390625 (E_RNA) where: Base-Base interactions energy: -143.678 where: short stacking energy: -71.864 Base-Backbone interact. energy: -0.121 local terms energy: -77.591858 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -199.013312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.013312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.013312 (E_RNA) where: Base-Base interactions energy: -128.180 where: short stacking energy: -66.310 Base-Backbone interact. energy: -0.097 local terms energy: -70.736485 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -18.107 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: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -200.583744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.583744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.583744 (E_RNA) where: Base-Base interactions energy: -133.838 where: short stacking energy: -58.369 Base-Backbone interact. energy: -0.955 local terms energy: -65.791013 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -11.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -165.478347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.478347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.478347 (E_RNA) where: Base-Base interactions energy: -103.828 where: short stacking energy: -51.851 Base-Backbone interact. energy: -0.031 local terms energy: -61.619048 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -8.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -177.608239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.608239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.608239 (E_RNA) where: Base-Base interactions energy: -120.706 where: short stacking energy: -51.645 Base-Backbone interact. energy: -0.189 local terms energy: -56.713654 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -149.579219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.579219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.579219 (E_RNA) where: Base-Base interactions energy: -92.646 where: short stacking energy: -41.958 Base-Backbone interact. energy: -0.125 local terms energy: -56.808772 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -3.343 tors. eta vs tors. theta energy: -11.697 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: 63 Temperature: 1.250000 Total energy: -147.381000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.381000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.381000 (E_RNA) where: Base-Base interactions energy: -92.574 where: short stacking energy: -46.019 Base-Backbone interact. energy: -0.036 local terms energy: -54.770929 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -11.848 flat angles C4'-P-C4' energy: -10.543 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -9.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -104.801716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.801716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.801716 (E_RNA) where: Base-Base interactions energy: -52.794 where: short stacking energy: -34.066 Base-Backbone interact. energy: -0.645 local terms energy: -51.362628 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -4.559 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: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -80.981056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.981056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.981056 (E_RNA) where: Base-Base interactions energy: -35.592 where: short stacking energy: -35.460 Base-Backbone interact. energy: -0.005 local terms energy: -45.384279 where: bonds (distance) C4'-P energy: -7.524 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -222.509819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.509819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.509819 (E_RNA) where: Base-Base interactions energy: -145.228 where: short stacking energy: -68.381 Base-Backbone interact. energy: -0.085 local terms energy: -77.197026 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -218.005937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.005937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.005937 (E_RNA) where: Base-Base interactions energy: -136.542 where: short stacking energy: -66.224 Base-Backbone interact. energy: -0.099 local terms energy: -81.364612 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -207.249191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.249191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.249191 (E_RNA) where: Base-Base interactions energy: -138.769 where: short stacking energy: -60.807 Base-Backbone interact. energy: -0.124 local terms energy: -68.356464 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -7.851 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: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -203.047282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.047282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.047282 (E_RNA) where: Base-Base interactions energy: -129.512 where: short stacking energy: -60.515 Base-Backbone interact. energy: -0.480 local terms energy: -73.055649 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -196.121811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.121811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.121811 (E_RNA) where: Base-Base interactions energy: -122.561 where: short stacking energy: -59.790 Base-Backbone interact. energy: -0.029 local terms energy: -73.532000 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -15.252 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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -171.845588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.845588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.845588 (E_RNA) where: Base-Base interactions energy: -111.310 where: short stacking energy: -43.884 Base-Backbone interact. energy: -0.162 local terms energy: -60.373959 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -9.790 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -10.876 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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -167.829452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.829452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.829452 (E_RNA) where: Base-Base interactions energy: -99.219 where: short stacking energy: -50.016 Base-Backbone interact. energy: -0.060 local terms energy: -68.551031 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -10.565 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -11.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -173.044532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.044532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.044532 (E_RNA) where: Base-Base interactions energy: -118.136 where: short stacking energy: -59.854 Base-Backbone interact. energy: 5.218 local terms energy: -60.126299 where: bonds (distance) C4'-P energy: -8.699 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -14.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -88.658317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.658317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.658317 (E_RNA) where: Base-Base interactions energy: -39.811 where: short stacking energy: -19.563 Base-Backbone interact. energy: -0.955 local terms energy: -47.892037 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -4.233 tors. eta vs tors. theta energy: -2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -89.025290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.025290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.025290 (E_RNA) where: Base-Base interactions energy: -37.180 where: short stacking energy: -19.347 Base-Backbone interact. energy: -0.766 local terms energy: -51.079950 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: 1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -226.799650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.799650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.799650 (E_RNA) where: Base-Base interactions energy: -149.625 where: short stacking energy: -73.568 Base-Backbone interact. energy: -0.057 local terms energy: -77.117752 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -9.709 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: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -219.619396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.619396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.619396 (E_RNA) where: Base-Base interactions energy: -141.627 where: short stacking energy: -74.032 Base-Backbone interact. energy: -0.000 local terms energy: -77.991961 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -215.038308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.038308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.038308 (E_RNA) where: Base-Base interactions energy: -146.755 where: short stacking energy: -66.986 Base-Backbone interact. energy: -0.200 local terms energy: -68.083353 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -3.476 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -199.565341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.565341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.565341 (E_RNA) where: Base-Base interactions energy: -125.116 where: short stacking energy: -61.430 Base-Backbone interact. energy: -0.068 local terms energy: -74.381522 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -15.509 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: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -189.036164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.036164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.036164 (E_RNA) where: Base-Base interactions energy: -118.924 where: short stacking energy: -53.032 Base-Backbone interact. energy: -0.078 local terms energy: -70.033995 where: bonds (distance) C4'-P energy: -8.297 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -162.753373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.753373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.753373 (E_RNA) where: Base-Base interactions energy: -94.939 where: short stacking energy: -58.543 Base-Backbone interact. energy: -0.002 local terms energy: -67.812280 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -15.911 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: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -183.811549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.811549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.811549 (E_RNA) where: Base-Base interactions energy: -121.340 where: short stacking energy: -53.216 Base-Backbone interact. energy: -0.094 local terms energy: -62.377055 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -6.961 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: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -172.048417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.048417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.048417 (E_RNA) where: Base-Base interactions energy: -110.726 where: short stacking energy: -47.404 Base-Backbone interact. energy: -0.097 local terms energy: -61.225652 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -81.979023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.979023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.979023 (E_RNA) where: Base-Base interactions energy: -30.132 where: short stacking energy: -22.473 Base-Backbone interact. energy: 0.777 local terms energy: -52.624121 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: 0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -82.719942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.719942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.719942 (E_RNA) where: Base-Base interactions energy: -34.445 where: short stacking energy: -34.445 Base-Backbone interact. energy: -0.264 local terms energy: -48.011828 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -9.874 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -10.722 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: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -218.665048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.665048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.665048 (E_RNA) where: Base-Base interactions energy: -144.511 where: short stacking energy: -76.858 Base-Backbone interact. energy: -0.763 local terms energy: -73.390909 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -19.594 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: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -205.818910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.818910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.818910 (E_RNA) where: Base-Base interactions energy: -131.674 where: short stacking energy: -57.917 Base-Backbone interact. energy: -0.011 local terms energy: -74.133742 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -209.914591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.914591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.914591 (E_RNA) where: Base-Base interactions energy: -139.308 where: short stacking energy: -60.453 Base-Backbone interact. energy: -0.192 local terms energy: -70.414460 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -209.542027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.542027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.542027 (E_RNA) where: Base-Base interactions energy: -143.791 where: short stacking energy: -62.193 Base-Backbone interact. energy: -0.022 local terms energy: -65.728408 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -196.298406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.298406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.298406 (E_RNA) where: Base-Base interactions energy: -133.788 where: short stacking energy: -51.947 Base-Backbone interact. energy: -0.014 local terms energy: -62.496310 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -17.537 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: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -158.950169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.950169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.950169 (E_RNA) where: Base-Base interactions energy: -92.842 where: short stacking energy: -45.932 Base-Backbone interact. energy: -0.026 local terms energy: -66.081435 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -7.833 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: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -178.719426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.719426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.719426 (E_RNA) where: Base-Base interactions energy: -114.003 where: short stacking energy: -47.917 Base-Backbone interact. energy: -0.112 local terms energy: -64.604229 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -14.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -135.908563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.908563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.908563 (E_RNA) where: Base-Base interactions energy: -75.464 where: short stacking energy: -41.468 Base-Backbone interact. energy: -0.084 local terms energy: -60.361060 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -9.894 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: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -125.549511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.549511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.549511 (E_RNA) where: Base-Base interactions energy: -73.465 where: short stacking energy: -34.129 Base-Backbone interact. energy: -0.364 local terms energy: -51.720745 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -9.797 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: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -80.102991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.102991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.102991 (E_RNA) where: Base-Base interactions energy: -23.661 where: short stacking energy: -23.661 Base-Backbone interact. energy: -0.151 local terms energy: -56.291819 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -9.169 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: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -216.944319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.944319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.944319 (E_RNA) where: Base-Base interactions energy: -137.504 where: short stacking energy: -73.764 Base-Backbone interact. energy: -0.001 local terms energy: -79.439491 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -219.707949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.707949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.707949 (E_RNA) where: Base-Base interactions energy: -140.975 where: short stacking energy: -69.429 Base-Backbone interact. energy: 0.778 local terms energy: -79.510980 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -209.322386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.322386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.322386 (E_RNA) where: Base-Base interactions energy: -132.067 where: short stacking energy: -61.848 Base-Backbone interact. energy: -0.007 local terms energy: -77.247795 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -208.313846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.313846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.313846 (E_RNA) where: Base-Base interactions energy: -134.048 where: short stacking energy: -58.012 Base-Backbone interact. energy: -0.003 local terms energy: -74.262578 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -18.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -200.102349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.102349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.102349 (E_RNA) where: Base-Base interactions energy: -126.266 where: short stacking energy: -54.012 Base-Backbone interact. energy: -0.009 local terms energy: -73.826544 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -179.146001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.146001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.146001 (E_RNA) where: Base-Base interactions energy: -121.535 where: short stacking energy: -48.179 Base-Backbone interact. energy: -0.276 local terms energy: -57.334478 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -6.354 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: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -167.893155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.893155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.893155 (E_RNA) where: Base-Base interactions energy: -109.304 where: short stacking energy: -36.272 Base-Backbone interact. energy: -0.441 local terms energy: -58.148303 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -5.855 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: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -124.425303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.425303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.425303 (E_RNA) where: Base-Base interactions energy: -70.797 where: short stacking energy: -36.881 Base-Backbone interact. energy: -0.123 local terms energy: -53.505368 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -10.724 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -8.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -93.737080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.737080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.737080 (E_RNA) where: Base-Base interactions energy: -36.826 where: short stacking energy: -34.589 Base-Backbone interact. energy: -0.120 local terms energy: -56.791800 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -80.651304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.651304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.651304 (E_RNA) where: Base-Base interactions energy: -37.982 where: short stacking energy: -30.872 Base-Backbone interact. energy: -0.002 local terms energy: -42.667589 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -7.831 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: 0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -225.918781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.918781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.918781 (E_RNA) where: Base-Base interactions energy: -141.052 where: short stacking energy: -74.056 Base-Backbone interact. energy: -0.330 local terms energy: -84.536569 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -22.482 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: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -218.648657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.648657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.648657 (E_RNA) where: Base-Base interactions energy: -138.712 where: short stacking energy: -70.108 Base-Backbone interact. energy: -0.016 local terms energy: -79.920519 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -212.414259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.414259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.414259 (E_RNA) where: Base-Base interactions energy: -148.540 where: short stacking energy: -65.351 Base-Backbone interact. energy: -0.012 local terms energy: -63.862709 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -9.624 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -198.895731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.895731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.895731 (E_RNA) where: Base-Base interactions energy: -137.212 where: short stacking energy: -65.292 Base-Backbone interact. energy: 0.179 local terms energy: -61.862082 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -194.031265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.031265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.031265 (E_RNA) where: Base-Base interactions energy: -125.089 where: short stacking energy: -57.381 Base-Backbone interact. energy: -0.088 local terms energy: -68.854600 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -13.235 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: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -185.743144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.743144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.743144 (E_RNA) where: Base-Base interactions energy: -117.894 where: short stacking energy: -54.882 Base-Backbone interact. energy: -0.006 local terms energy: -67.843022 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -16.457 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: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -170.032957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.032957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.032957 (E_RNA) where: Base-Base interactions energy: -117.317 where: short stacking energy: -44.513 Base-Backbone interact. energy: 0.192 local terms energy: -52.908007 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -88.942341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.942341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.942341 (E_RNA) where: Base-Base interactions energy: -44.552 where: short stacking energy: -27.490 Base-Backbone interact. energy: -0.114 local terms energy: -44.275718 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -11.662 flat angles C4'-P-C4' energy: -9.778 flat angles P-C4'-P energy: -8.559 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: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -86.787576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.787576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.787576 (E_RNA) where: Base-Base interactions energy: -30.643 where: short stacking energy: -30.643 Base-Backbone interact. energy: 0.537 local terms energy: -56.681826 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -4.686 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: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -87.849338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.849338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.849338 (E_RNA) where: Base-Base interactions energy: -34.430 where: short stacking energy: -34.294 Base-Backbone interact. energy: -0.069 local terms energy: -53.349818 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -9.032 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -7.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -213.131349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.131349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.131349 (E_RNA) where: Base-Base interactions energy: -139.696 where: short stacking energy: -64.087 Base-Backbone interact. energy: -0.235 local terms energy: -73.199980 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -18.000 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: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -207.961268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.961268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.961268 (E_RNA) where: Base-Base interactions energy: -141.961 where: short stacking energy: -61.320 Base-Backbone interact. energy: -0.315 local terms energy: -65.685630 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -13.302 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: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -209.585687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.585687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.585687 (E_RNA) where: Base-Base interactions energy: -139.779 where: short stacking energy: -71.741 Base-Backbone interact. energy: -0.780 local terms energy: -69.026671 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -196.920302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.920302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.920302 (E_RNA) where: Base-Base interactions energy: -125.551 where: short stacking energy: -58.768 Base-Backbone interact. energy: -0.344 local terms energy: -71.025032 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -14.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -185.535113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.535113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.535113 (E_RNA) where: Base-Base interactions energy: -120.908 where: short stacking energy: -58.660 Base-Backbone interact. energy: 0.256 local terms energy: -64.883061 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -11.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -182.806321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.806321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.806321 (E_RNA) where: Base-Base interactions energy: -106.025 where: short stacking energy: -57.516 Base-Backbone interact. energy: -0.770 local terms energy: -76.010564 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -154.306563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.306563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.306563 (E_RNA) where: Base-Base interactions energy: -89.563 where: short stacking energy: -49.516 Base-Backbone interact. energy: -0.427 local terms energy: -64.316587 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -92.239356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.239356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.239356 (E_RNA) where: Base-Base interactions energy: -36.526 where: short stacking energy: -36.526 Base-Backbone interact. energy: -0.132 local terms energy: -55.581546 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -6.416 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: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -97.238374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.238374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.238374 (E_RNA) where: Base-Base interactions energy: -47.997 where: short stacking energy: -18.655 Base-Backbone interact. energy: 0.468 local terms energy: -49.709356 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -9.882 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: 1.163 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: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -88.021597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.021597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.021597 (E_RNA) where: Base-Base interactions energy: -38.527 where: short stacking energy: -38.527 Base-Backbone interact. energy: -0.197 local terms energy: -49.297544 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -1.841 tors. eta vs tors. theta energy: -6.636 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: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -221.651692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.651692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.651692 (E_RNA) where: Base-Base interactions energy: -150.616 where: short stacking energy: -67.385 Base-Backbone interact. energy: -0.126 local terms energy: -70.910148 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -20.261 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: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -216.978967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.978967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.978967 (E_RNA) where: Base-Base interactions energy: -139.875 where: short stacking energy: -58.318 Base-Backbone interact. energy: -0.150 local terms energy: -76.954577 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -203.525354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.525354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.525354 (E_RNA) where: Base-Base interactions energy: -130.902 where: short stacking energy: -59.490 Base-Backbone interact. energy: -0.001 local terms energy: -72.621878 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -199.232450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.232450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.232450 (E_RNA) where: Base-Base interactions energy: -122.783 where: short stacking energy: -61.541 Base-Backbone interact. energy: -0.257 local terms energy: -76.192477 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -189.263065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.263065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.263065 (E_RNA) where: Base-Base interactions energy: -115.189 where: short stacking energy: -57.304 Base-Backbone interact. energy: 0.422 local terms energy: -74.495840 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -175.385836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.385836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.385836 (E_RNA) where: Base-Base interactions energy: -114.475 where: short stacking energy: -56.593 Base-Backbone interact. energy: -0.332 local terms energy: -60.579624 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -10.972 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -11.585 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: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -147.260553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.260553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.260553 (E_RNA) where: Base-Base interactions energy: -92.262 where: short stacking energy: -36.381 Base-Backbone interact. energy: -0.885 local terms energy: -54.113952 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -90.464273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.464273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.464273 (E_RNA) where: Base-Base interactions energy: -38.517 where: short stacking energy: -38.517 Base-Backbone interact. energy: -0.112 local terms energy: -51.835061 where: bonds (distance) C4'-P energy: -10.118 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: 0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -127.571704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.571704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.571704 (E_RNA) where: Base-Base interactions energy: -79.708 where: short stacking energy: -28.180 Base-Backbone interact. energy: -0.833 local terms energy: -47.030516 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -9.697 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -8.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -88.075442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.075442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.075442 (E_RNA) where: Base-Base interactions energy: -36.228 where: short stacking energy: -33.328 Base-Backbone interact. energy: -0.314 local terms energy: -51.533789 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -215.589707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.589707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.589707 (E_RNA) where: Base-Base interactions energy: -144.913 where: short stacking energy: -60.645 Base-Backbone interact. energy: 1.759 local terms energy: -72.435735 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -230.511859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.511859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.511859 (E_RNA) where: Base-Base interactions energy: -158.127 where: short stacking energy: -69.483 Base-Backbone interact. energy: 0.210 local terms energy: -72.594879 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -211.625754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.625754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.625754 (E_RNA) where: Base-Base interactions energy: -134.883 where: short stacking energy: -67.375 Base-Backbone interact. energy: 0.625 local terms energy: -77.368383 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -17.843 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: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -206.580652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.580652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.580652 (E_RNA) where: Base-Base interactions energy: -136.896 where: short stacking energy: -53.331 Base-Backbone interact. energy: -0.007 local terms energy: -69.677272 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -199.530674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.530674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.530674 (E_RNA) where: Base-Base interactions energy: -127.025 where: short stacking energy: -67.173 Base-Backbone interact. energy: -0.037 local terms energy: -72.468283 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -184.880468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.880468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.880468 (E_RNA) where: Base-Base interactions energy: -126.689 where: short stacking energy: -56.363 Base-Backbone interact. energy: -0.028 local terms energy: -58.163010 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -10.941 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -160.137076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.137076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.137076 (E_RNA) where: Base-Base interactions energy: -97.233 where: short stacking energy: -45.132 Base-Backbone interact. energy: -0.142 local terms energy: -62.762353 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -10.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -153.075433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.075433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.075433 (E_RNA) where: Base-Base interactions energy: -100.135 where: short stacking energy: -42.849 Base-Backbone interact. energy: -0.158 local terms energy: -52.782509 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -87.339558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.339558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.339558 (E_RNA) where: Base-Base interactions energy: -30.942 where: short stacking energy: -29.654 Base-Backbone interact. energy: 0.341 local terms energy: -56.738005 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -82.461063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.461063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.461063 (E_RNA) where: Base-Base interactions energy: -24.150 where: short stacking energy: -18.167 Base-Backbone interact. energy: -0.412 local terms energy: -57.899221 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -5.253 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: 72 Temperature: 0.900000 Total energy: -208.562711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.562711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.562711 (E_RNA) where: Base-Base interactions energy: -129.965 where: short stacking energy: -62.697 Base-Backbone interact. energy: -0.030 local terms energy: -78.567916 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -209.858991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.858991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.858991 (E_RNA) where: Base-Base interactions energy: -131.781 where: short stacking energy: -61.944 Base-Backbone interact. energy: -0.034 local terms energy: -78.043854 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -207.779111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.779111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.779111 (E_RNA) where: Base-Base interactions energy: -139.004 where: short stacking energy: -66.482 Base-Backbone interact. energy: -0.006 local terms energy: -68.769921 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -5.410 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: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -210.780400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.780400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.780400 (E_RNA) where: Base-Base interactions energy: -134.527 where: short stacking energy: -67.395 Base-Backbone interact. energy: -0.084 local terms energy: -76.169251 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -205.813757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.813757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.813757 (E_RNA) where: Base-Base interactions energy: -135.100 where: short stacking energy: -59.219 Base-Backbone interact. energy: -0.015 local terms energy: -70.698876 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -5.640 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: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -186.759009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.759009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.759009 (E_RNA) where: Base-Base interactions energy: -121.873 where: short stacking energy: -56.934 Base-Backbone interact. energy: 1.347 local terms energy: -66.233443 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -162.729905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.729905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.729905 (E_RNA) where: Base-Base interactions energy: -94.140 where: short stacking energy: -44.021 Base-Backbone interact. energy: -0.047 local terms energy: -68.543363 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -169.342150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.342150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.342150 (E_RNA) where: Base-Base interactions energy: -112.115 where: short stacking energy: -50.361 Base-Backbone interact. energy: 1.679 local terms energy: -58.906106 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -6.906 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -12.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -81.083274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.083274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.083274 (E_RNA) where: Base-Base interactions energy: -35.229 where: short stacking energy: -23.459 Base-Backbone interact. energy: 0.913 local terms energy: -46.767318 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: 0.459 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -78.873586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.873586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.873586 (E_RNA) where: Base-Base interactions energy: -30.195 where: short stacking energy: -30.195 Base-Backbone interact. energy: 1.841 local terms energy: -50.519432 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -5.943 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: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -209.596975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.596975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.596975 (E_RNA) where: Base-Base interactions energy: -133.899 where: short stacking energy: -58.489 Base-Backbone interact. energy: -0.092 local terms energy: -75.605329 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -12.688 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: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -215.052129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.052129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.052129 (E_RNA) where: Base-Base interactions energy: -135.051 where: short stacking energy: -72.528 Base-Backbone interact. energy: -0.086 local terms energy: -79.914411 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -19.960 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -196.945901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.945901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.945901 (E_RNA) where: Base-Base interactions energy: -137.777 where: short stacking energy: -56.720 Base-Backbone interact. energy: -0.322 local terms energy: -58.847372 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -5.258 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: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -213.734870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.734870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.734870 (E_RNA) where: Base-Base interactions energy: -134.443 where: short stacking energy: -71.200 Base-Backbone interact. energy: 0.901 local terms energy: -80.193472 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -192.458526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.458526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.458526 (E_RNA) where: Base-Base interactions energy: -129.260 where: short stacking energy: -58.858 Base-Backbone interact. energy: -0.942 local terms energy: -62.256633 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: -13.533 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: 73 Temperature: 1.150000 Total energy: -178.228184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.228184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.228184 (E_RNA) where: Base-Base interactions energy: -112.438 where: short stacking energy: -47.372 Base-Backbone interact. energy: -0.186 local terms energy: -65.604243 where: bonds (distance) C4'-P energy: -8.636 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -13.736 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: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -159.261122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.261122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.261122 (E_RNA) where: Base-Base interactions energy: -104.984 where: short stacking energy: -48.150 Base-Backbone interact. energy: -0.199 local terms energy: -54.078799 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -10.515 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -10.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -165.841312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.841312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.841312 (E_RNA) where: Base-Base interactions energy: -98.096 where: short stacking energy: -53.513 Base-Backbone interact. energy: -0.078 local terms energy: -67.666380 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -86.958963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.958963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.958963 (E_RNA) where: Base-Base interactions energy: -36.856 where: short stacking energy: -29.494 Base-Backbone interact. energy: -0.169 local terms energy: -49.934457 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -9.860 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -82.287410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.287410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.287410 (E_RNA) where: Base-Base interactions energy: -32.906 where: short stacking energy: -32.906 Base-Backbone interact. energy: -0.116 local terms energy: -49.265239 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -9.158 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -1.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -219.529023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.529023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.529023 (E_RNA) where: Base-Base interactions energy: -138.181 where: short stacking energy: -68.381 Base-Backbone interact. energy: -0.031 local terms energy: -81.316770 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -215.234075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.234075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.234075 (E_RNA) where: Base-Base interactions energy: -144.254 where: short stacking energy: -63.932 Base-Backbone interact. energy: -0.018 local terms energy: -70.962435 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -15.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -207.740986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.740986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.740986 (E_RNA) where: Base-Base interactions energy: -134.385 where: short stacking energy: -56.502 Base-Backbone interact. energy: -0.842 local terms energy: -72.514655 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -204.617684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.617684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.617684 (E_RNA) where: Base-Base interactions energy: -139.174 where: short stacking energy: -55.841 Base-Backbone interact. energy: -0.638 local terms energy: -64.806005 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -2.946 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -165.663134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.663134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.663134 (E_RNA) where: Base-Base interactions energy: -91.987 where: short stacking energy: -53.520 Base-Backbone interact. energy: -0.317 local terms energy: -73.358520 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -189.605600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.605600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.605600 (E_RNA) where: Base-Base interactions energy: -127.727 where: short stacking energy: -48.845 Base-Backbone interact. energy: -0.021 local terms energy: -61.857353 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -3.974 tors. eta vs tors. theta energy: -14.291 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: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -157.991193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.991193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.991193 (E_RNA) where: Base-Base interactions energy: -93.698 where: short stacking energy: -48.452 Base-Backbone interact. energy: -0.141 local terms energy: -64.152419 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -149.778362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.778362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.778362 (E_RNA) where: Base-Base interactions energy: -85.059 where: short stacking energy: -36.717 Base-Backbone interact. energy: -0.106 local terms energy: -64.613096 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -3.567 tors. eta vs tors. theta energy: -9.418 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: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -82.809829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.809829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.809829 (E_RNA) where: Base-Base interactions energy: -27.552 where: short stacking energy: -27.552 Base-Backbone interact. energy: 0.028 local terms energy: -55.286467 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -79.962506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.962506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.962506 (E_RNA) where: Base-Base interactions energy: -35.756 where: short stacking energy: -19.383 Base-Backbone interact. energy: -0.120 local terms energy: -44.087100 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: 2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -228.116010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.116010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.116010 (E_RNA) where: Base-Base interactions energy: -157.275 where: short stacking energy: -62.561 Base-Backbone interact. energy: -0.557 local terms energy: -70.284172 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -18.763 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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -224.741382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.741382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.741382 (E_RNA) where: Base-Base interactions energy: -152.238 where: short stacking energy: -68.152 Base-Backbone interact. energy: -0.014 local terms energy: -72.489680 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -2.692 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: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -209.989337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.989337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.989337 (E_RNA) where: Base-Base interactions energy: -138.516 where: short stacking energy: -65.052 Base-Backbone interact. energy: -0.046 local terms energy: -71.427728 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -17.397 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: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -205.510139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.510139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.510139 (E_RNA) where: Base-Base interactions energy: -138.041 where: short stacking energy: -57.840 Base-Backbone interact. energy: -0.010 local terms energy: -67.459171 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -5.593 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: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -181.325736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.325736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.325736 (E_RNA) where: Base-Base interactions energy: -102.609 where: short stacking energy: -55.821 Base-Backbone interact. energy: -0.544 local terms energy: -78.172747 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -182.238570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.238570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.238570 (E_RNA) where: Base-Base interactions energy: -120.969 where: short stacking energy: -46.503 Base-Backbone interact. energy: -0.095 local terms energy: -61.174458 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -10.082 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -13.096 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: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -173.136499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.136499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.136499 (E_RNA) where: Base-Base interactions energy: -108.810 where: short stacking energy: -48.750 Base-Backbone interact. energy: -0.007 local terms energy: -64.319042 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -92.808127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.808127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.808127 (E_RNA) where: Base-Base interactions energy: -37.608 where: short stacking energy: -32.373 Base-Backbone interact. energy: -0.130 local terms energy: -55.070112 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -10.744 flat angles P-C4'-P energy: -9.291 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: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -136.288299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.288299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.288299 (E_RNA) where: Base-Base interactions energy: -80.557 where: short stacking energy: -42.258 Base-Backbone interact. energy: -0.204 local terms energy: -55.528141 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -11.345 flat angles C4'-P-C4' energy: -7.684 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -87.216324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.216324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.216324 (E_RNA) where: Base-Base interactions energy: -33.751 where: short stacking energy: -33.751 Base-Backbone interact. energy: -0.045 local terms energy: -53.420365 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -229.327153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.327153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.327153 (E_RNA) where: Base-Base interactions energy: -159.456 where: short stacking energy: -76.129 Base-Backbone interact. energy: 0.917 local terms energy: -70.788235 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -228.875415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.875415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.875415 (E_RNA) where: Base-Base interactions energy: -152.878 where: short stacking energy: -70.790 Base-Backbone interact. energy: -0.465 local terms energy: -75.532513 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -198.846831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.846831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.846831 (E_RNA) where: Base-Base interactions energy: -129.984 where: short stacking energy: -52.020 Base-Backbone interact. energy: -0.019 local terms energy: -68.843551 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -14.304 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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -210.412457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.412457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.412457 (E_RNA) where: Base-Base interactions energy: -136.865 where: short stacking energy: -67.083 Base-Backbone interact. energy: -0.025 local terms energy: -73.522243 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -199.679881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.679881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.679881 (E_RNA) where: Base-Base interactions energy: -130.549 where: short stacking energy: -59.746 Base-Backbone interact. energy: -0.019 local terms energy: -69.111557 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -193.534446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.534446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.534446 (E_RNA) where: Base-Base interactions energy: -125.805 where: short stacking energy: -60.454 Base-Backbone interact. energy: -0.424 local terms energy: -67.305264 where: bonds (distance) C4'-P energy: -9.949 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -15.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -147.753467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.753467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.753467 (E_RNA) where: Base-Base interactions energy: -86.351 where: short stacking energy: -42.284 Base-Backbone interact. energy: -0.017 local terms energy: -61.385860 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -6.063 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: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -117.811059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.811059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.811059 (E_RNA) where: Base-Base interactions energy: -61.674 where: short stacking energy: -33.332 Base-Backbone interact. energy: -0.116 local terms energy: -56.021547 where: bonds (distance) C4'-P energy: -9.189 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -8.593 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: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -91.066443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.066443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.066443 (E_RNA) where: Base-Base interactions energy: -39.240 where: short stacking energy: -35.401 Base-Backbone interact. energy: -0.580 local terms energy: -51.246861 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -4.556 flat angles P-C4'-P energy: -10.785 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: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -104.141652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.141652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.141652 (E_RNA) where: Base-Base interactions energy: -49.910 where: short stacking energy: -23.258 Base-Backbone interact. energy: -0.302 local terms energy: -53.928986 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -11.663 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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -227.872916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.872916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.872916 (E_RNA) where: Base-Base interactions energy: -146.264 where: short stacking energy: -66.880 Base-Backbone interact. energy: -0.002 local terms energy: -81.606672 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -234.129473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.129473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.129473 (E_RNA) where: Base-Base interactions energy: -159.119 where: short stacking energy: -69.585 Base-Backbone interact. energy: 0.049 local terms energy: -75.059477 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -4.429 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -206.759327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.759327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.759327 (E_RNA) where: Base-Base interactions energy: -142.672 where: short stacking energy: -66.373 Base-Backbone interact. energy: -0.042 local terms energy: -64.045205 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -15.627 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: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -195.473115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.473115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.473115 (E_RNA) where: Base-Base interactions energy: -120.632 where: short stacking energy: -55.643 Base-Backbone interact. energy: -0.469 local terms energy: -74.372417 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -15.862 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: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -196.047404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.047404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.047404 (E_RNA) where: Base-Base interactions energy: -129.805 where: short stacking energy: -70.212 Base-Backbone interact. energy: -0.045 local terms energy: -66.198020 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -188.894203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.894203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.894203 (E_RNA) where: Base-Base interactions energy: -118.875 where: short stacking energy: -51.379 Base-Backbone interact. energy: -0.084 local terms energy: -69.935614 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -139.429837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.429837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.429837 (E_RNA) where: Base-Base interactions energy: -88.270 where: short stacking energy: -36.258 Base-Backbone interact. energy: 1.438 local terms energy: -52.597741 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -117.962186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.962186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.962186 (E_RNA) where: Base-Base interactions energy: -72.341 where: short stacking energy: -35.269 Base-Backbone interact. energy: -0.152 local terms energy: -45.469566 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -2.777 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -79.617599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.617599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.617599 (E_RNA) where: Base-Base interactions energy: -22.420 where: short stacking energy: -19.291 Base-Backbone interact. energy: 0.373 local terms energy: -57.571208 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -103.065705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.065705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.065705 (E_RNA) where: Base-Base interactions energy: -60.433 where: short stacking energy: -31.653 Base-Backbone interact. energy: -0.280 local terms energy: -42.353229 where: bonds (distance) C4'-P energy: -7.138 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -9.418 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -222.369956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.369956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.369956 (E_RNA) where: Base-Base interactions energy: -154.449 where: short stacking energy: -64.697 Base-Backbone interact. energy: -0.007 local terms energy: -67.913587 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -17.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -224.183949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.183949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.183949 (E_RNA) where: Base-Base interactions energy: -141.385 where: short stacking energy: -65.755 Base-Backbone interact. energy: -0.140 local terms energy: -82.659638 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -206.653617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.653617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.653617 (E_RNA) where: Base-Base interactions energy: -136.593 where: short stacking energy: -57.544 Base-Backbone interact. energy: -0.018 local terms energy: -70.042350 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -199.442778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.442778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.442778 (E_RNA) where: Base-Base interactions energy: -123.325 where: short stacking energy: -58.706 Base-Backbone interact. energy: -0.299 local terms energy: -75.818536 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -13.222 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: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -200.308875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.308875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.308875 (E_RNA) where: Base-Base interactions energy: -119.413 where: short stacking energy: -63.277 Base-Backbone interact. energy: -0.034 local terms energy: -80.861665 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -186.994703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.994703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.994703 (E_RNA) where: Base-Base interactions energy: -122.572 where: short stacking energy: -52.370 Base-Backbone interact. energy: -0.026 local terms energy: -64.396796 where: bonds (distance) C4'-P energy: -10.759 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -141.772595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.772595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.772595 (E_RNA) where: Base-Base interactions energy: -85.490 where: short stacking energy: -48.212 Base-Backbone interact. energy: -0.379 local terms energy: -55.904551 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -9.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -84.463447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.463447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.463447 (E_RNA) where: Base-Base interactions energy: -28.145 where: short stacking energy: -27.461 Base-Backbone interact. energy: -0.002 local terms energy: -56.315864 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -105.717723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.717723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.717723 (E_RNA) where: Base-Base interactions energy: -55.938 where: short stacking energy: -33.351 Base-Backbone interact. energy: 0.054 local terms energy: -49.832994 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -78.781792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.781792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.781792 (E_RNA) where: Base-Base interactions energy: -19.093 where: short stacking energy: -17.568 Base-Backbone interact. energy: -0.270 local terms energy: -59.418250 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -222.223849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.223849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.223849 (E_RNA) where: Base-Base interactions energy: -149.780 where: short stacking energy: -65.977 Base-Backbone interact. energy: -0.065 local terms energy: -72.379160 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -15.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -203.578996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.578996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.578996 (E_RNA) where: Base-Base interactions energy: -130.547 where: short stacking energy: -68.613 Base-Backbone interact. energy: -0.009 local terms energy: -73.022686 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -207.681445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.681445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.681445 (E_RNA) where: Base-Base interactions energy: -130.546 where: short stacking energy: -60.875 Base-Backbone interact. energy: -0.468 local terms energy: -76.667602 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -17.009 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: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -185.110150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.110150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.110150 (E_RNA) where: Base-Base interactions energy: -118.439 where: short stacking energy: -57.888 Base-Backbone interact. energy: -0.225 local terms energy: -66.446798 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -198.709920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.709920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.709920 (E_RNA) where: Base-Base interactions energy: -122.741 where: short stacking energy: -60.967 Base-Backbone interact. energy: 0.745 local terms energy: -76.713748 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -11.645 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -181.787215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.787215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.787215 (E_RNA) where: Base-Base interactions energy: -119.924 where: short stacking energy: -47.294 Base-Backbone interact. energy: 0.210 local terms energy: -62.072990 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -12.442 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: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -177.329566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.329566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.329566 (E_RNA) where: Base-Base interactions energy: -106.252 where: short stacking energy: -57.211 Base-Backbone interact. energy: -0.056 local terms energy: -71.020829 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -100.551650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.551650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.551650 (E_RNA) where: Base-Base interactions energy: -52.702 where: short stacking energy: -31.132 Base-Backbone interact. energy: -0.271 local terms energy: -47.578693 where: bonds (distance) C4'-P energy: -5.213 bonds (distance) P-C4' energy: -11.643 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -87.936394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.936394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.936394 (E_RNA) where: Base-Base interactions energy: -36.165 where: short stacking energy: -36.165 Base-Backbone interact. energy: -0.146 local terms energy: -51.625704 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -1.971 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -85.405984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.405984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.405984 (E_RNA) where: Base-Base interactions energy: -36.082 where: short stacking energy: -36.082 Base-Backbone interact. energy: -0.074 local terms energy: -49.249613 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -9.661 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -9.714 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: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -217.066637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.066637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.066637 (E_RNA) where: Base-Base interactions energy: -141.775 where: short stacking energy: -68.569 Base-Backbone interact. energy: -0.006 local terms energy: -75.286292 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -216.301054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.301054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.301054 (E_RNA) where: Base-Base interactions energy: -140.516 where: short stacking energy: -64.183 Base-Backbone interact. energy: -0.038 local terms energy: -75.747232 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -20.054 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -193.530280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.530280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.530280 (E_RNA) where: Base-Base interactions energy: -117.910 where: short stacking energy: -67.650 Base-Backbone interact. energy: -0.025 local terms energy: -75.595882 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -189.502842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.502842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.502842 (E_RNA) where: Base-Base interactions energy: -134.800 where: short stacking energy: -51.843 Base-Backbone interact. energy: -0.421 local terms energy: -54.281968 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -2.310 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: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -192.388667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.388667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.388667 (E_RNA) where: Base-Base interactions energy: -119.527 where: short stacking energy: -53.171 Base-Backbone interact. energy: -0.070 local terms energy: -72.790935 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -20.962 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: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -190.949708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.949708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.949708 (E_RNA) where: Base-Base interactions energy: -120.240 where: short stacking energy: -62.158 Base-Backbone interact. energy: -0.014 local terms energy: -70.695293 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -149.380153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.380153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.380153 (E_RNA) where: Base-Base interactions energy: -83.854 where: short stacking energy: -45.942 Base-Backbone interact. energy: -0.171 local terms energy: -65.355655 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -111.637356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.637356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.637356 (E_RNA) where: Base-Base interactions energy: -66.031 where: short stacking energy: -38.619 Base-Backbone interact. energy: 0.058 local terms energy: -45.664451 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -9.554 flat angles P-C4'-P energy: -4.742 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: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -94.394627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.394627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.394627 (E_RNA) where: Base-Base interactions energy: -39.211 where: short stacking energy: -39.211 Base-Backbone interact. energy: -0.124 local terms energy: -55.059192 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -79.078355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.078355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.078355 (E_RNA) where: Base-Base interactions energy: -30.934 where: short stacking energy: -26.016 Base-Backbone interact. energy: -0.268 local terms energy: -47.876893 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -10.839 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: 0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -230.044025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.044025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.044025 (E_RNA) where: Base-Base interactions energy: -147.619 where: short stacking energy: -74.971 Base-Backbone interact. energy: -0.059 local terms energy: -82.365185 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -200.094639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.094639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.094639 (E_RNA) where: Base-Base interactions energy: -122.883 where: short stacking energy: -55.230 Base-Backbone interact. energy: -0.697 local terms energy: -76.514475 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -18.915 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: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -201.573897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.573897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.573897 (E_RNA) where: Base-Base interactions energy: -123.789 where: short stacking energy: -58.931 Base-Backbone interact. energy: -0.422 local terms energy: -77.363079 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -15.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -209.420305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.420305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.420305 (E_RNA) where: Base-Base interactions energy: -140.902 where: short stacking energy: -60.587 Base-Backbone interact. energy: -0.017 local terms energy: -68.501955 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -17.457 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: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -192.723001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.723001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.723001 (E_RNA) where: Base-Base interactions energy: -116.122 where: short stacking energy: -67.828 Base-Backbone interact. energy: -0.007 local terms energy: -76.593642 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -179.689682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.689682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.689682 (E_RNA) where: Base-Base interactions energy: -110.693 where: short stacking energy: -55.339 Base-Backbone interact. energy: -0.046 local terms energy: -68.950571 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -187.739989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.739989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.739989 (E_RNA) where: Base-Base interactions energy: -121.344 where: short stacking energy: -54.327 Base-Backbone interact. energy: -0.377 local terms energy: -66.018416 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -8.363 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: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -91.736786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.736786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.736786 (E_RNA) where: Base-Base interactions energy: -38.059 where: short stacking energy: -26.306 Base-Backbone interact. energy: -0.451 local terms energy: -53.226836 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -11.158 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -86.108958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.108958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.108958 (E_RNA) where: Base-Base interactions energy: -28.087 where: short stacking energy: -28.087 Base-Backbone interact. energy: 0.183 local terms energy: -58.204747 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -82.443597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.443597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.443597 (E_RNA) where: Base-Base interactions energy: -36.216 where: short stacking energy: -29.053 Base-Backbone interact. energy: -0.182 local terms energy: -46.045045 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -4.007 flat angles P-C4'-P energy: -12.701 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: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -214.492770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.492770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.492770 (E_RNA) where: Base-Base interactions energy: -137.577 where: short stacking energy: -60.686 Base-Backbone interact. energy: -0.018 local terms energy: -76.898209 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -215.612509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.612509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.612509 (E_RNA) where: Base-Base interactions energy: -138.496 where: short stacking energy: -63.032 Base-Backbone interact. energy: -0.005 local terms energy: -77.111476 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -202.889844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.889844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.889844 (E_RNA) where: Base-Base interactions energy: -130.911 where: short stacking energy: -61.382 Base-Backbone interact. energy: -0.002 local terms energy: -71.976458 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -16.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -198.510253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.510253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.510253 (E_RNA) where: Base-Base interactions energy: -137.723 where: short stacking energy: -63.991 Base-Backbone interact. energy: -0.289 local terms energy: -60.497568 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -9.470 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -14.492 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: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -193.724828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.724828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.724828 (E_RNA) where: Base-Base interactions energy: -119.389 where: short stacking energy: -57.181 Base-Backbone interact. energy: -0.807 local terms energy: -73.528789 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -17.537 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: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -179.386413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.386413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.386413 (E_RNA) where: Base-Base interactions energy: -116.871 where: short stacking energy: -58.984 Base-Backbone interact. energy: -0.789 local terms energy: -61.727129 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -15.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -185.533811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.533811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.533811 (E_RNA) where: Base-Base interactions energy: -127.991 where: short stacking energy: -58.811 Base-Backbone interact. energy: -0.002 local terms energy: -57.540285 where: bonds (distance) C4'-P energy: -9.633 bonds (distance) P-C4' energy: -7.426 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -100.484033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.484033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.484033 (E_RNA) where: Base-Base interactions energy: -51.607 where: short stacking energy: -26.682 Base-Backbone interact. energy: 1.033 local terms energy: -49.909946 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: 3.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -88.649756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.649756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.649756 (E_RNA) where: Base-Base interactions energy: -37.736 where: short stacking energy: -31.319 Base-Backbone interact. energy: -0.095 local terms energy: -50.819076 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -9.489 flat angles P-C4'-P energy: -5.761 tors. eta vs tors. theta energy: -7.755 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: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -80.408654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.408654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.408654 (E_RNA) where: Base-Base interactions energy: -28.817 where: short stacking energy: -26.714 Base-Backbone interact. energy: -0.119 local terms energy: -51.473198 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -5.659 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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -220.004955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.004955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.004955 (E_RNA) where: Base-Base interactions energy: -144.023 where: short stacking energy: -64.982 Base-Backbone interact. energy: 0.804 local terms energy: -76.785351 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -9.356 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: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -220.402917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.402917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.402917 (E_RNA) where: Base-Base interactions energy: -146.408 where: short stacking energy: -68.119 Base-Backbone interact. energy: -0.015 local terms energy: -73.980681 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -2.535 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -207.279467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.279467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.279467 (E_RNA) where: Base-Base interactions energy: -129.957 where: short stacking energy: -57.570 Base-Backbone interact. energy: -0.070 local terms energy: -77.252925 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -201.023251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.023251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.023251 (E_RNA) where: Base-Base interactions energy: -130.723 where: short stacking energy: -58.201 Base-Backbone interact. energy: -0.494 local terms energy: -69.806336 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -178.941313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.941313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.941313 (E_RNA) where: Base-Base interactions energy: -111.689 where: short stacking energy: -56.859 Base-Backbone interact. energy: -0.014 local terms energy: -67.237940 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -193.319307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.319307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.319307 (E_RNA) where: Base-Base interactions energy: -128.898 where: short stacking energy: -62.347 Base-Backbone interact. energy: -0.073 local terms energy: -64.348309 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -4.932 tors. eta vs tors. theta energy: -16.114 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: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -170.093268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.093268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.093268 (E_RNA) where: Base-Base interactions energy: -96.643 where: short stacking energy: -52.532 Base-Backbone interact. energy: 1.033 local terms energy: -74.483225 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -13.396 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: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -89.505644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.505644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.505644 (E_RNA) where: Base-Base interactions energy: -32.106 where: short stacking energy: -28.131 Base-Backbone interact. energy: -0.480 local terms energy: -56.919585 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -87.542737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.542737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.542737 (E_RNA) where: Base-Base interactions energy: -32.993 where: short stacking energy: -32.993 Base-Backbone interact. energy: -0.264 local terms energy: -54.286462 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -9.207 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -4.901 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: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -76.802865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.802865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.802865 (E_RNA) where: Base-Base interactions energy: -29.328 where: short stacking energy: -17.309 Base-Backbone interact. energy: -0.184 local terms energy: -47.290898 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -206.383550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.383550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.383550 (E_RNA) where: Base-Base interactions energy: -139.366 where: short stacking energy: -55.577 Base-Backbone interact. energy: -0.148 local terms energy: -66.869836 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -211.406226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.406226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.406226 (E_RNA) where: Base-Base interactions energy: -134.539 where: short stacking energy: -59.163 Base-Backbone interact. energy: -0.922 local terms energy: -75.945107 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -200.571723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.571723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.571723 (E_RNA) where: Base-Base interactions energy: -129.985 where: short stacking energy: -54.722 Base-Backbone interact. energy: -0.222 local terms energy: -70.365243 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -187.718264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.718264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.718264 (E_RNA) where: Base-Base interactions energy: -128.695 where: short stacking energy: -59.865 Base-Backbone interact. energy: -0.325 local terms energy: -58.697680 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -196.482589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.482589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.482589 (E_RNA) where: Base-Base interactions energy: -128.067 where: short stacking energy: -60.834 Base-Backbone interact. energy: -0.032 local terms energy: -68.383681 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -13.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -182.576831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.576831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.576831 (E_RNA) where: Base-Base interactions energy: -110.325 where: short stacking energy: -54.654 Base-Backbone interact. energy: -0.246 local terms energy: -72.005973 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -152.893358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.893358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.893358 (E_RNA) where: Base-Base interactions energy: -88.549 where: short stacking energy: -49.259 Base-Backbone interact. energy: -0.078 local terms energy: -64.266448 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -95.553154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.553154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.553154 (E_RNA) where: Base-Base interactions energy: -35.240 where: short stacking energy: -33.022 Base-Backbone interact. energy: -0.682 local terms energy: -59.631635 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -96.599173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.599173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.599173 (E_RNA) where: Base-Base interactions energy: -35.457 where: short stacking energy: -34.189 Base-Backbone interact. energy: -0.105 local terms energy: -61.037312 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -8.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -78.254481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.254481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.254481 (E_RNA) where: Base-Base interactions energy: -32.112 where: short stacking energy: -28.233 Base-Backbone interact. energy: -0.257 local terms energy: -45.884877 where: bonds (distance) C4'-P energy: -6.500 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -202.838941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.838941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.838941 (E_RNA) where: Base-Base interactions energy: -130.632 where: short stacking energy: -56.828 Base-Backbone interact. energy: -0.019 local terms energy: -72.187678 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -8.185 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: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -217.693522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.693522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.693522 (E_RNA) where: Base-Base interactions energy: -140.928 where: short stacking energy: -64.334 Base-Backbone interact. energy: -0.187 local terms energy: -76.577570 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -20.274 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: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -189.981975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.981975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.981975 (E_RNA) where: Base-Base interactions energy: -127.695 where: short stacking energy: -57.671 Base-Backbone interact. energy: -0.044 local terms energy: -62.242977 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -198.065455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.065455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.065455 (E_RNA) where: Base-Base interactions energy: -122.885 where: short stacking energy: -60.342 Base-Backbone interact. energy: -0.135 local terms energy: -75.045507 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -188.264585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.264585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.264585 (E_RNA) where: Base-Base interactions energy: -113.810 where: short stacking energy: -56.228 Base-Backbone interact. energy: -0.050 local terms energy: -74.404760 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -178.892765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.892765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.892765 (E_RNA) where: Base-Base interactions energy: -108.963 where: short stacking energy: -56.277 Base-Backbone interact. energy: -0.348 local terms energy: -69.581625 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -16.577 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: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -144.203191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.203191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.203191 (E_RNA) where: Base-Base interactions energy: -82.607 where: short stacking energy: -41.903 Base-Backbone interact. energy: -0.228 local terms energy: -61.368072 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -117.974867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.974867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.974867 (E_RNA) where: Base-Base interactions energy: -69.177 where: short stacking energy: -23.699 Base-Backbone interact. energy: -0.680 local terms energy: -48.118060 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -10.924 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -75.133922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.133922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.133922 (E_RNA) where: Base-Base interactions energy: -31.679 where: short stacking energy: -27.398 Base-Backbone interact. energy: -0.016 local terms energy: -43.439147 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -7.904 flat angles P-C4'-P energy: -0.624 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -130.358688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.358688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.358688 (E_RNA) where: Base-Base interactions energy: -74.953 where: short stacking energy: -40.380 Base-Backbone interact. energy: -0.139 local terms energy: -55.267447 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -5.201 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: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -229.144014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.144014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.144014 (E_RNA) where: Base-Base interactions energy: -152.303 where: short stacking energy: -71.818 Base-Backbone interact. energy: -0.022 local terms energy: -76.819030 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -217.394146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.394146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.394146 (E_RNA) where: Base-Base interactions energy: -144.682 where: short stacking energy: -55.483 Base-Backbone interact. energy: -0.141 local terms energy: -72.570848 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -13.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -207.439798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.439798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.439798 (E_RNA) where: Base-Base interactions energy: -130.825 where: short stacking energy: -60.533 Base-Backbone interact. energy: -0.145 local terms energy: -76.470224 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -197.684253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.684253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.684253 (E_RNA) where: Base-Base interactions energy: -133.194 where: short stacking energy: -52.629 Base-Backbone interact. energy: -0.089 local terms energy: -64.401663 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -190.850770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.850770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.850770 (E_RNA) where: Base-Base interactions energy: -130.590 where: short stacking energy: -61.610 Base-Backbone interact. energy: -0.226 local terms energy: -60.034672 where: bonds (distance) C4'-P energy: -6.202 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -167.618068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.618068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.618068 (E_RNA) where: Base-Base interactions energy: -109.335 where: short stacking energy: -54.689 Base-Backbone interact. energy: -0.050 local terms energy: -58.232345 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -8.116 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -135.799074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.799074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.799074 (E_RNA) where: Base-Base interactions energy: -75.039 where: short stacking energy: -37.087 Base-Backbone interact. energy: -0.191 local terms energy: -60.569257 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -128.998954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.998954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.998954 (E_RNA) where: Base-Base interactions energy: -78.131 where: short stacking energy: -40.542 Base-Backbone interact. energy: -0.039 local terms energy: -50.828544 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -2.948 tors. eta vs tors. theta energy: -7.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -147.512198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.512198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.512198 (E_RNA) where: Base-Base interactions energy: -85.111 where: short stacking energy: -47.492 Base-Backbone interact. energy: -0.024 local terms energy: -62.377913 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -7.226 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -85.517406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.517406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.517406 (E_RNA) where: Base-Base interactions energy: -39.297 where: short stacking energy: -25.662 Base-Backbone interact. energy: -0.735 local terms energy: -45.485952 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -7.778 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -4.832 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: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -224.293167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.293167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.293167 (E_RNA) where: Base-Base interactions energy: -151.247 where: short stacking energy: -73.402 Base-Backbone interact. energy: 0.927 local terms energy: -73.972753 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -21.443 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: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -200.288299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.288299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.288299 (E_RNA) where: Base-Base interactions energy: -132.763 where: short stacking energy: -53.765 Base-Backbone interact. energy: -0.521 local terms energy: -67.003682 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -10.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -209.564009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.564009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.564009 (E_RNA) where: Base-Base interactions energy: -142.701 where: short stacking energy: -59.380 Base-Backbone interact. energy: -0.091 local terms energy: -66.772200 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -3.860 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -214.936543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.936543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.936543 (E_RNA) where: Base-Base interactions energy: -153.114 where: short stacking energy: -70.504 Base-Backbone interact. energy: -0.196 local terms energy: -61.627156 where: bonds (distance) C4'-P energy: -8.815 bonds (distance) P-C4' energy: -10.672 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -172.380019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.380019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.380019 (E_RNA) where: Base-Base interactions energy: -105.996 where: short stacking energy: -47.372 Base-Backbone interact. energy: -0.422 local terms energy: -65.962327 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -8.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -183.088949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.088949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.088949 (E_RNA) where: Base-Base interactions energy: -120.604 where: short stacking energy: -57.507 Base-Backbone interact. energy: -0.078 local terms energy: -62.406911 where: bonds (distance) C4'-P energy: -9.932 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -13.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -141.209239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.209239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.209239 (E_RNA) where: Base-Base interactions energy: -83.962 where: short stacking energy: -43.749 Base-Backbone interact. energy: 0.821 local terms energy: -58.068682 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -8.151 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: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -83.183274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.183274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.183274 (E_RNA) where: Base-Base interactions energy: -39.636 where: short stacking energy: -16.571 Base-Backbone interact. energy: -0.689 local terms energy: -42.858334 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: 5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -137.126362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.126362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.126362 (E_RNA) where: Base-Base interactions energy: -84.573 where: short stacking energy: -47.017 Base-Backbone interact. energy: 0.310 local terms energy: -52.863380 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -11.431 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -9.017 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: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -83.276491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.276491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.276491 (E_RNA) where: Base-Base interactions energy: -36.876 where: short stacking energy: -19.612 Base-Backbone interact. energy: -0.284 local terms energy: -46.116726 where: bonds (distance) C4'-P energy: -7.250 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: 1.242 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: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -228.450477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.450477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.450477 (E_RNA) where: Base-Base interactions energy: -148.861 where: short stacking energy: -71.333 Base-Backbone interact. energy: -0.031 local terms energy: -79.558108 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -195.497818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.497818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.497818 (E_RNA) where: Base-Base interactions energy: -128.179 where: short stacking energy: -57.325 Base-Backbone interact. energy: -0.137 local terms energy: -67.182016 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -14.723 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: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -220.788927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.788927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.788927 (E_RNA) where: Base-Base interactions energy: -149.725 where: short stacking energy: -70.261 Base-Backbone interact. energy: -0.007 local terms energy: -71.056893 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -200.953307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.953307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.953307 (E_RNA) where: Base-Base interactions energy: -132.307 where: short stacking energy: -55.960 Base-Backbone interact. energy: -0.019 local terms energy: -68.627180 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -16.930 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: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -190.569576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.569576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.569576 (E_RNA) where: Base-Base interactions energy: -118.361 where: short stacking energy: -59.742 Base-Backbone interact. energy: -0.008 local terms energy: -72.201062 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -16.180 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: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -197.409304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.409304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.409304 (E_RNA) where: Base-Base interactions energy: -131.134 where: short stacking energy: -64.959 Base-Backbone interact. energy: 0.408 local terms energy: -66.683648 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -4.307 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: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -149.955429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.955429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.955429 (E_RNA) where: Base-Base interactions energy: -90.757 where: short stacking energy: -48.360 Base-Backbone interact. energy: -0.107 local terms energy: -59.091346 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -85.654580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.654580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.654580 (E_RNA) where: Base-Base interactions energy: -27.413 where: short stacking energy: -27.413 Base-Backbone interact. energy: -0.115 local terms energy: -58.126238 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -140.881759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.881759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.881759 (E_RNA) where: Base-Base interactions energy: -82.382 where: short stacking energy: -39.595 Base-Backbone interact. energy: 0.338 local terms energy: -58.837616 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -80.547226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.547226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.547226 (E_RNA) where: Base-Base interactions energy: -28.048 where: short stacking energy: -21.996 Base-Backbone interact. energy: -0.045 local terms energy: -52.454518 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -10.325 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -11.633 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: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -229.057298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.057298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.057298 (E_RNA) where: Base-Base interactions energy: -152.812 where: short stacking energy: -70.582 Base-Backbone interact. energy: -0.556 local terms energy: -75.689249 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -216.828927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.828927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.828927 (E_RNA) where: Base-Base interactions energy: -149.589 where: short stacking energy: -59.055 Base-Backbone interact. energy: -0.011 local terms energy: -67.229046 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -17.910 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: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -205.474447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.474447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.474447 (E_RNA) where: Base-Base interactions energy: -141.630 where: short stacking energy: -60.326 Base-Backbone interact. energy: -0.164 local terms energy: -63.680849 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -2.918 tors. eta vs tors. theta energy: -14.748 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: 89 Temperature: 1.050000 Total energy: -205.645187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.645187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.645187 (E_RNA) where: Base-Base interactions energy: -147.320 where: short stacking energy: -63.461 Base-Backbone interact. energy: -0.053 local terms energy: -58.272561 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -10.299 flat angles C4'-P-C4' energy: -10.719 flat angles P-C4'-P energy: -1.621 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -175.001795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.001795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.001795 (E_RNA) where: Base-Base interactions energy: -106.612 where: short stacking energy: -56.693 Base-Backbone interact. energy: -0.006 local terms energy: -68.383381 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -182.038616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.038616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.038616 (E_RNA) where: Base-Base interactions energy: -113.876 where: short stacking energy: -46.928 Base-Backbone interact. energy: 0.423 local terms energy: -68.585811 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -11.108 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: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -147.896871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.896871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.896871 (E_RNA) where: Base-Base interactions energy: -90.303 where: short stacking energy: -45.672 Base-Backbone interact. energy: -0.116 local terms energy: -57.478178 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -11.048 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -12.210 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: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -158.923462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.923462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.923462 (E_RNA) where: Base-Base interactions energy: -109.380 where: short stacking energy: -41.953 Base-Backbone interact. energy: 3.256 local terms energy: -52.799503 where: bonds (distance) C4'-P energy: -6.695 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -8.259 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: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -99.224634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.224634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.224634 (E_RNA) where: Base-Base interactions energy: -44.632 where: short stacking energy: -42.340 Base-Backbone interact. energy: -1.186 local terms energy: -53.406234 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -82.022693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.022693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.022693 (E_RNA) where: Base-Base interactions energy: -33.770 where: short stacking energy: -25.176 Base-Backbone interact. energy: -0.022 local terms energy: -48.230241 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -10.397 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -223.983302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.983302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.983302 (E_RNA) where: Base-Base interactions energy: -147.847 where: short stacking energy: -67.036 Base-Backbone interact. energy: -0.019 local terms energy: -76.117112 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -207.762627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.762627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.762627 (E_RNA) where: Base-Base interactions energy: -144.372 where: short stacking energy: -56.922 Base-Backbone interact. energy: -0.329 local terms energy: -63.061904 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -6.182 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: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -201.816904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.816904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.816904 (E_RNA) where: Base-Base interactions energy: -136.748 where: short stacking energy: -60.674 Base-Backbone interact. energy: 0.245 local terms energy: -65.313974 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -10.754 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -15.467 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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -206.046842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.046842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.046842 (E_RNA) where: Base-Base interactions energy: -146.318 where: short stacking energy: -54.993 Base-Backbone interact. energy: -0.309 local terms energy: -59.419831 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -196.896623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.896623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.896623 (E_RNA) where: Base-Base interactions energy: -132.576 where: short stacking energy: -65.027 Base-Backbone interact. energy: -0.023 local terms energy: -64.297461 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -4.228 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -165.902847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.902847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.902847 (E_RNA) where: Base-Base interactions energy: -100.693 where: short stacking energy: -53.067 Base-Backbone interact. energy: 0.481 local terms energy: -65.691465 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -174.655689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.655689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.655689 (E_RNA) where: Base-Base interactions energy: -107.318 where: short stacking energy: -63.873 Base-Backbone interact. energy: 1.204 local terms energy: -68.541626 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -147.242757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.242757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.242757 (E_RNA) where: Base-Base interactions energy: -86.658 where: short stacking energy: -49.671 Base-Backbone interact. energy: 0.022 local terms energy: -60.606758 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -7.177 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -10.418 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: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -97.513039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.513039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.513039 (E_RNA) where: Base-Base interactions energy: -47.249 where: short stacking energy: -23.974 Base-Backbone interact. energy: -0.101 local terms energy: -50.163151 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: 4.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -98.446500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.446500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.446500 (E_RNA) where: Base-Base interactions energy: -46.605 where: short stacking energy: -24.332 Base-Backbone interact. energy: -0.003 local terms energy: -51.837740 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -10.174 flat angles C4'-P-C4' energy: -7.700 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -216.430387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.430387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.430387 (E_RNA) where: Base-Base interactions energy: -141.765 where: short stacking energy: -64.901 Base-Backbone interact. energy: -0.001 local terms energy: -74.663987 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -210.104294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.104294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.104294 (E_RNA) where: Base-Base interactions energy: -143.077 where: short stacking energy: -59.714 Base-Backbone interact. energy: -0.053 local terms energy: -66.973836 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -205.292448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.292448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.292448 (E_RNA) where: Base-Base interactions energy: -137.694 where: short stacking energy: -62.730 Base-Backbone interact. energy: -0.040 local terms energy: -67.558916 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -204.153930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.153930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.153930 (E_RNA) where: Base-Base interactions energy: -132.609 where: short stacking energy: -61.604 Base-Backbone interact. energy: 0.460 local terms energy: -72.004834 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -189.910850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.910850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.910850 (E_RNA) where: Base-Base interactions energy: -123.981 where: short stacking energy: -43.750 Base-Backbone interact. energy: -0.646 local terms energy: -65.284190 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -17.381 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: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -178.955132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.955132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.955132 (E_RNA) where: Base-Base interactions energy: -106.886 where: short stacking energy: -50.162 Base-Backbone interact. energy: -0.033 local terms energy: -72.035543 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -18.925 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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -152.543579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.543579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.543579 (E_RNA) where: Base-Base interactions energy: -91.705 where: short stacking energy: -43.406 Base-Backbone interact. energy: -0.735 local terms energy: -60.104442 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -10.486 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -8.991 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: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -145.922509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.922509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.922509 (E_RNA) where: Base-Base interactions energy: -83.256 where: short stacking energy: -29.927 Base-Backbone interact. energy: -0.217 local terms energy: -62.450413 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -95.752611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.752611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.752611 (E_RNA) where: Base-Base interactions energy: -37.014 where: short stacking energy: -16.829 Base-Backbone interact. energy: 1.749 local terms energy: -60.487804 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -84.260769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.260769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.260769 (E_RNA) where: Base-Base interactions energy: -27.525 where: short stacking energy: -27.525 Base-Backbone interact. energy: 0.024 local terms energy: -56.759615 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -216.291511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.291511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.291511 (E_RNA) where: Base-Base interactions energy: -144.953 where: short stacking energy: -61.699 Base-Backbone interact. energy: -0.010 local terms energy: -71.328645 where: bonds (distance) C4'-P energy: -9.990 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -16.965 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: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -215.312123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.312123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.312123 (E_RNA) where: Base-Base interactions energy: -140.616 where: short stacking energy: -68.667 Base-Backbone interact. energy: -0.083 local terms energy: -74.613307 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -6.570 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: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -198.319043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.319043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.319043 (E_RNA) where: Base-Base interactions energy: -127.010 where: short stacking energy: -58.671 Base-Backbone interact. energy: -0.106 local terms energy: -71.202711 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -10.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -205.815486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.815486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.815486 (E_RNA) where: Base-Base interactions energy: -131.776 where: short stacking energy: -47.855 Base-Backbone interact. energy: -1.954 local terms energy: -72.086202 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -185.524838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.524838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.524838 (E_RNA) where: Base-Base interactions energy: -116.763 where: short stacking energy: -56.809 Base-Backbone interact. energy: 0.595 local terms energy: -69.356277 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -193.703795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.703795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.703795 (E_RNA) where: Base-Base interactions energy: -120.605 where: short stacking energy: -54.585 Base-Backbone interact. energy: -0.047 local terms energy: -73.051677 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -162.061531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.061531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.061531 (E_RNA) where: Base-Base interactions energy: -107.411 where: short stacking energy: -44.216 Base-Backbone interact. energy: 0.252 local terms energy: -54.902370 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -5.515 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: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -146.404607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.404607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.404607 (E_RNA) where: Base-Base interactions energy: -96.579 where: short stacking energy: -48.710 Base-Backbone interact. energy: 0.278 local terms energy: -50.103561 where: bonds (distance) C4'-P energy: -9.949 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -1.572 tors. eta vs tors. theta energy: -10.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -103.336684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.336684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.336684 (E_RNA) where: Base-Base interactions energy: -52.820 where: short stacking energy: -30.539 Base-Backbone interact. energy: -0.217 local terms energy: -50.300378 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -80.792267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.792267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.792267 (E_RNA) where: Base-Base interactions energy: -34.519 where: short stacking energy: -23.164 Base-Backbone interact. energy: -0.344 local terms energy: -45.928916 where: bonds (distance) C4'-P energy: -7.683 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -0.970 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: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -219.964755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.964755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.964755 (E_RNA) where: Base-Base interactions energy: -156.743 where: short stacking energy: -68.444 Base-Backbone interact. energy: -0.116 local terms energy: -63.105573 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -3.514 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -220.270799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.270799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.270799 (E_RNA) where: Base-Base interactions energy: -145.883 where: short stacking energy: -72.403 Base-Backbone interact. energy: -0.069 local terms energy: -74.319434 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -199.861786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.861786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.861786 (E_RNA) where: Base-Base interactions energy: -135.206 where: short stacking energy: -62.033 Base-Backbone interact. energy: -0.261 local terms energy: -64.394968 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -207.507421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.507421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.507421 (E_RNA) where: Base-Base interactions energy: -140.903 where: short stacking energy: -61.432 Base-Backbone interact. energy: -0.523 local terms energy: -66.082052 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -10.675 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -192.187963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.187963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.187963 (E_RNA) where: Base-Base interactions energy: -120.367 where: short stacking energy: -57.443 Base-Backbone interact. energy: -0.102 local terms energy: -71.719345 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -183.742093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.742093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.742093 (E_RNA) where: Base-Base interactions energy: -116.323 where: short stacking energy: -52.883 Base-Backbone interact. energy: 1.691 local terms energy: -69.109777 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -169.039377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.039377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.039377 (E_RNA) where: Base-Base interactions energy: -112.594 where: short stacking energy: -54.134 Base-Backbone interact. energy: -0.007 local terms energy: -56.439124 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -9.558 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -124.870841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.870841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.870841 (E_RNA) where: Base-Base interactions energy: -77.712 where: short stacking energy: -39.538 Base-Backbone interact. energy: -0.119 local terms energy: -47.040648 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -6.920 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: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -127.257904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.257904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.257904 (E_RNA) where: Base-Base interactions energy: -69.519 where: short stacking energy: -40.738 Base-Backbone interact. energy: -1.195 local terms energy: -56.543457 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -78.052688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.052688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.052688 (E_RNA) where: Base-Base interactions energy: -29.133 where: short stacking energy: -21.009 Base-Backbone interact. energy: -1.048 local terms energy: -47.870935 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -10.081 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -214.645957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.645957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.645957 (E_RNA) where: Base-Base interactions energy: -138.327 where: short stacking energy: -64.228 Base-Backbone interact. energy: -0.015 local terms energy: -76.304219 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -16.603 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: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -223.223214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.223214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.223214 (E_RNA) where: Base-Base interactions energy: -151.637 where: short stacking energy: -62.178 Base-Backbone interact. energy: -0.292 local terms energy: -71.294242 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -201.918278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.918278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.918278 (E_RNA) where: Base-Base interactions energy: -134.215 where: short stacking energy: -55.715 Base-Backbone interact. energy: 0.660 local terms energy: -68.363638 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -207.323491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.323491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.323491 (E_RNA) where: Base-Base interactions energy: -131.942 where: short stacking energy: -67.776 Base-Backbone interact. energy: -0.083 local terms energy: -75.298055 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -206.601472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.601472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.601472 (E_RNA) where: Base-Base interactions energy: -139.064 where: short stacking energy: -62.057 Base-Backbone interact. energy: -0.102 local terms energy: -67.435535 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -5.077 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: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -168.601967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.601967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.601967 (E_RNA) where: Base-Base interactions energy: -102.963 where: short stacking energy: -56.074 Base-Backbone interact. energy: -0.078 local terms energy: -65.561236 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -149.609940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.609940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.609940 (E_RNA) where: Base-Base interactions energy: -87.380 where: short stacking energy: -49.033 Base-Backbone interact. energy: -0.286 local terms energy: -61.943633 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -10.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -153.676351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.676351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.676351 (E_RNA) where: Base-Base interactions energy: -88.625 where: short stacking energy: -47.981 Base-Backbone interact. energy: -0.265 local terms energy: -64.786532 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -10.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -99.167533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.167533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.167533 (E_RNA) where: Base-Base interactions energy: -47.159 where: short stacking energy: -34.378 Base-Backbone interact. energy: -0.149 local terms energy: -51.859540 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -85.591777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.591777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.591777 (E_RNA) where: Base-Base interactions energy: -25.260 where: short stacking energy: -24.681 Base-Backbone interact. energy: -0.225 local terms energy: -60.106812 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -224.968960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.968960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.968960 (E_RNA) where: Base-Base interactions energy: -150.848 where: short stacking energy: -67.954 Base-Backbone interact. energy: 0.043 local terms energy: -74.163834 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -22.655 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: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -203.062218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.062218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.062218 (E_RNA) where: Base-Base interactions energy: -137.654 where: short stacking energy: -57.605 Base-Backbone interact. energy: -0.327 local terms energy: -65.081290 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -209.210106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.210106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.210106 (E_RNA) where: Base-Base interactions energy: -136.566 where: short stacking energy: -65.505 Base-Backbone interact. energy: 2.409 local terms energy: -75.053354 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -10.013 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: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -207.023139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.023139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.023139 (E_RNA) where: Base-Base interactions energy: -136.376 where: short stacking energy: -67.306 Base-Backbone interact. energy: -0.002 local terms energy: -70.644901 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -208.307677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.307677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.307677 (E_RNA) where: Base-Base interactions energy: -129.432 where: short stacking energy: -60.936 Base-Backbone interact. energy: -0.495 local terms energy: -78.380456 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -170.333008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.333008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.333008 (E_RNA) where: Base-Base interactions energy: -102.667 where: short stacking energy: -55.721 Base-Backbone interact. energy: -0.583 local terms energy: -67.083171 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -9.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -160.959756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.959756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.959756 (E_RNA) where: Base-Base interactions energy: -103.923 where: short stacking energy: -51.781 Base-Backbone interact. energy: -0.007 local terms energy: -57.029964 where: bonds (distance) C4'-P energy: -7.516 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -10.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -144.726745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.726745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.726745 (E_RNA) where: Base-Base interactions energy: -79.168 where: short stacking energy: -40.293 Base-Backbone interact. energy: -0.179 local terms energy: -65.380058 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -9.403 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: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -83.032987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.032987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.032987 (E_RNA) where: Base-Base interactions energy: -22.125 where: short stacking energy: -18.661 Base-Backbone interact. energy: -0.061 local terms energy: -60.847367 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -5.102 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: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -84.637439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.637439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.637439 (E_RNA) where: Base-Base interactions energy: -33.066 where: short stacking energy: -32.351 Base-Backbone interact. energy: -0.022 local terms energy: -51.549262 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -2.579 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -225.730175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.730175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.730175 (E_RNA) where: Base-Base interactions energy: -153.867 where: short stacking energy: -71.859 Base-Backbone interact. energy: -0.011 local terms energy: -71.851654 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -21.732 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: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -204.563007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.563007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.563007 (E_RNA) where: Base-Base interactions energy: -129.469 where: short stacking energy: -60.228 Base-Backbone interact. energy: -0.666 local terms energy: -74.427949 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -215.314677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.314677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.314677 (E_RNA) where: Base-Base interactions energy: -149.448 where: short stacking energy: -59.093 Base-Backbone interact. energy: -0.761 local terms energy: -65.105531 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -202.286614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.286614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.286614 (E_RNA) where: Base-Base interactions energy: -137.880 where: short stacking energy: -68.878 Base-Backbone interact. energy: -0.004 local terms energy: -64.403077 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -8.444 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -17.773 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -201.324454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.324454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.324454 (E_RNA) where: Base-Base interactions energy: -131.521 where: short stacking energy: -60.723 Base-Backbone interact. energy: -0.156 local terms energy: -69.646918 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -11.529 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -18.674 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: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -169.786941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.786941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.786941 (E_RNA) where: Base-Base interactions energy: -108.726 where: short stacking energy: -57.028 Base-Backbone interact. energy: -0.295 local terms energy: -60.765916 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -12.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -170.136509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.136509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.136509 (E_RNA) where: Base-Base interactions energy: -105.502 where: short stacking energy: -57.969 Base-Backbone interact. energy: -0.097 local terms energy: -64.537554 where: bonds (distance) C4'-P energy: -8.877 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -16.117 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -137.845323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.845323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.845323 (E_RNA) where: Base-Base interactions energy: -80.600 where: short stacking energy: -41.890 Base-Backbone interact. energy: -0.010 local terms energy: -57.236025 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -89.547652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.547652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.547652 (E_RNA) where: Base-Base interactions energy: -34.226 where: short stacking energy: -34.226 Base-Backbone interact. energy: 1.180 local terms energy: -56.501168 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -6.429 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -81.001726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.001726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.001726 (E_RNA) where: Base-Base interactions energy: -28.089 where: short stacking energy: -26.989 Base-Backbone interact. energy: -0.096 local terms energy: -52.816023 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -225.789723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.789723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.789723 (E_RNA) where: Base-Base interactions energy: -149.678 where: short stacking energy: -71.579 Base-Backbone interact. energy: -0.017 local terms energy: -76.094046 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -215.978999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.978999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.978999 (E_RNA) where: Base-Base interactions energy: -147.149 where: short stacking energy: -63.066 Base-Backbone interact. energy: -0.008 local terms energy: -68.821872 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -10.235 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -195.228284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.228284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.228284 (E_RNA) where: Base-Base interactions energy: -125.042 where: short stacking energy: -43.733 Base-Backbone interact. energy: -0.110 local terms energy: -70.075831 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -222.356253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.356253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.356253 (E_RNA) where: Base-Base interactions energy: -149.202 where: short stacking energy: -57.833 Base-Backbone interact. energy: -0.131 local terms energy: -73.023642 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -18.013 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: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -199.151517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.151517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.151517 (E_RNA) where: Base-Base interactions energy: -119.756 where: short stacking energy: -56.256 Base-Backbone interact. energy: -0.776 local terms energy: -78.619876 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -17.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -175.349953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.349953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.349953 (E_RNA) where: Base-Base interactions energy: -114.877 where: short stacking energy: -52.974 Base-Backbone interact. energy: -0.267 local terms energy: -60.206552 where: bonds (distance) C4'-P energy: -9.120 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -12.837 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: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -165.877171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.877171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.877171 (E_RNA) where: Base-Base interactions energy: -104.696 where: short stacking energy: -48.590 Base-Backbone interact. energy: -0.144 local terms energy: -61.036928 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -102.436923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.436923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.436923 (E_RNA) where: Base-Base interactions energy: -52.835 where: short stacking energy: -41.334 Base-Backbone interact. energy: -0.161 local terms energy: -49.440931 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: 0.438 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -143.299566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.299566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.299566 (E_RNA) where: Base-Base interactions energy: -91.099 where: short stacking energy: -30.362 Base-Backbone interact. energy: 0.799 local terms energy: -52.999355 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -10.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -85.938542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.938542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.938542 (E_RNA) where: Base-Base interactions energy: -36.096 where: short stacking energy: -20.198 Base-Backbone interact. energy: -0.255 local terms energy: -49.587312 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -11.811 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: 2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -219.859430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.859430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.859430 (E_RNA) where: Base-Base interactions energy: -145.803 where: short stacking energy: -65.401 Base-Backbone interact. energy: -0.011 local terms energy: -74.045237 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -6.752 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -228.437549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.437549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.437549 (E_RNA) where: Base-Base interactions energy: -146.645 where: short stacking energy: -70.152 Base-Backbone interact. energy: -0.011 local terms energy: -81.781490 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -225.617279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.617279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.617279 (E_RNA) where: Base-Base interactions energy: -147.252 where: short stacking energy: -64.752 Base-Backbone interact. energy: -0.096 local terms energy: -78.269193 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -200.014552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.014552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.014552 (E_RNA) where: Base-Base interactions energy: -130.149 where: short stacking energy: -65.111 Base-Backbone interact. energy: -0.011 local terms energy: -69.853856 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -198.348416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.348416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.348416 (E_RNA) where: Base-Base interactions energy: -124.664 where: short stacking energy: -59.867 Base-Backbone interact. energy: -0.003 local terms energy: -73.680655 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -15.874 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: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -177.661815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.661815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.661815 (E_RNA) where: Base-Base interactions energy: -110.822 where: short stacking energy: -48.895 Base-Backbone interact. energy: -0.130 local terms energy: -66.709823 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -8.641 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -159.333000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.333000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.333000 (E_RNA) where: Base-Base interactions energy: -100.113 where: short stacking energy: -46.032 Base-Backbone interact. energy: -0.018 local terms energy: -59.202297 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -91.862637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.862637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.862637 (E_RNA) where: Base-Base interactions energy: -38.145 where: short stacking energy: -38.145 Base-Backbone interact. energy: -0.147 local terms energy: -53.570931 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -10.269 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -95.256313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.256313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.256313 (E_RNA) where: Base-Base interactions energy: -42.093 where: short stacking energy: -33.479 Base-Backbone interact. energy: -0.164 local terms energy: -52.998525 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -121.029754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.029754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.029754 (E_RNA) where: Base-Base interactions energy: -75.371 where: short stacking energy: -42.720 Base-Backbone interact. energy: -0.090 local terms energy: -45.568151 where: bonds (distance) C4'-P energy: 1.464 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -10.351 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -215.721661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.721661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.721661 (E_RNA) where: Base-Base interactions energy: -143.452 where: short stacking energy: -63.602 Base-Backbone interact. energy: -0.070 local terms energy: -72.199367 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -226.703855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.703855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.703855 (E_RNA) where: Base-Base interactions energy: -153.348 where: short stacking energy: -71.715 Base-Backbone interact. energy: -0.004 local terms energy: -73.351557 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -219.202431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.202431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.202431 (E_RNA) where: Base-Base interactions energy: -145.132 where: short stacking energy: -52.498 Base-Backbone interact. energy: -0.126 local terms energy: -73.944174 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -12.882 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: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -201.867261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.867261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.867261 (E_RNA) where: Base-Base interactions energy: -128.905 where: short stacking energy: -63.736 Base-Backbone interact. energy: -0.730 local terms energy: -72.232041 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -14.708 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: 99 Temperature: 1.100000 Total energy: -194.574422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.574422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.574422 (E_RNA) where: Base-Base interactions energy: -131.825 where: short stacking energy: -54.522 Base-Backbone interact. energy: -0.161 local terms energy: -62.588442 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -11.227 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -182.961682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.961682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.961682 (E_RNA) where: Base-Base interactions energy: -116.038 where: short stacking energy: -46.566 Base-Backbone interact. energy: -0.105 local terms energy: -66.818589 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -10.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -164.374320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.374320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.374320 (E_RNA) where: Base-Base interactions energy: -102.023 where: short stacking energy: -53.243 Base-Backbone interact. energy: -0.029 local terms energy: -62.322773 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -9.202 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: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -87.646826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.646826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.646826 (E_RNA) where: Base-Base interactions energy: -38.607 where: short stacking energy: -20.236 Base-Backbone interact. energy: 0.534 local terms energy: -49.574075 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -8.522 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: 3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -91.034545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.034545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.034545 (E_RNA) where: Base-Base interactions energy: -39.133 where: short stacking energy: -30.586 Base-Backbone interact. energy: -0.300 local terms energy: -51.601577 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -73.532210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.532210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.532210 (E_RNA) where: Base-Base interactions energy: -25.476 where: short stacking energy: -15.123 Base-Backbone interact. energy: 0.807 local terms energy: -48.862549 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -4.261 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: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -223.156425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.156425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.156425 (E_RNA) where: Base-Base interactions energy: -155.154 where: short stacking energy: -64.845 Base-Backbone interact. energy: -0.007 local terms energy: -67.995243 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: 0.042 tors. eta vs tors. theta energy: -19.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -221.801892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.801892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.801892 (E_RNA) where: Base-Base interactions energy: -146.838 where: short stacking energy: -60.724 Base-Backbone interact. energy: 0.535 local terms energy: -75.498728 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -224.192859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.192859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.192859 (E_RNA) where: Base-Base interactions energy: -147.955 where: short stacking energy: -63.934 Base-Backbone interact. energy: -0.023 local terms energy: -76.214748 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -12.176 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -193.094624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.094624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.094624 (E_RNA) where: Base-Base interactions energy: -111.191 where: short stacking energy: -58.578 Base-Backbone interact. energy: -0.012 local terms energy: -81.891625 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -20.170 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: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -197.523807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.523807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.523807 (E_RNA) where: Base-Base interactions energy: -126.060 where: short stacking energy: -55.894 Base-Backbone interact. energy: -0.067 local terms energy: -71.396144 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -195.502928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.502928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.502928 (E_RNA) where: Base-Base interactions energy: -125.837 where: short stacking energy: -53.696 Base-Backbone interact. energy: -0.104 local terms energy: -69.561456 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -160.877249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.877249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.877249 (E_RNA) where: Base-Base interactions energy: -97.030 where: short stacking energy: -52.307 Base-Backbone interact. energy: -0.410 local terms energy: -63.437186 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -11.392 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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -97.603793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.603793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.603793 (E_RNA) where: Base-Base interactions energy: -45.039 where: short stacking energy: -45.039 Base-Backbone interact. energy: -0.209 local terms energy: -52.356129 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -97.429404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.429404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.429404 (E_RNA) where: Base-Base interactions energy: -39.601 where: short stacking energy: -39.601 Base-Backbone interact. energy: -0.082 local terms energy: -57.746186 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -75.868752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.868752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.868752 (E_RNA) where: Base-Base interactions energy: -25.438 where: short stacking energy: -25.160 Base-Backbone interact. energy: -0.243 local terms energy: -50.188622 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -4.241 tors. eta vs tors. theta energy: -4.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -228.608683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.608683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.608683 (E_RNA) where: Base-Base interactions energy: -158.636 where: short stacking energy: -58.892 Base-Backbone interact. energy: 0.675 local terms energy: -70.647447 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -218.863376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.863376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.863376 (E_RNA) where: Base-Base interactions energy: -153.109 where: short stacking energy: -67.499 Base-Backbone interact. energy: -0.134 local terms energy: -65.620446 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -14.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -219.645489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.645489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.645489 (E_RNA) where: Base-Base interactions energy: -153.890 where: short stacking energy: -65.297 Base-Backbone interact. energy: -0.991 local terms energy: -64.764815 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -5.161 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: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -181.965357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.965357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.965357 (E_RNA) where: Base-Base interactions energy: -120.759 where: short stacking energy: -48.499 Base-Backbone interact. energy: -0.091 local terms energy: -61.115859 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -194.724646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.724646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.724646 (E_RNA) where: Base-Base interactions energy: -132.304 where: short stacking energy: -48.807 Base-Backbone interact. energy: -0.432 local terms energy: -61.989284 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -9.959 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -12.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -175.953053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.953053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.953053 (E_RNA) where: Base-Base interactions energy: -116.037 where: short stacking energy: -57.421 Base-Backbone interact. energy: -0.650 local terms energy: -59.266324 where: bonds (distance) C4'-P energy: -6.250 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -14.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -161.314936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.314936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.314936 (E_RNA) where: Base-Base interactions energy: -100.120 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.080 local terms energy: -61.114772 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -3.363 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -93.912864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.912864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.912864 (E_RNA) where: Base-Base interactions energy: -45.136 where: short stacking energy: -28.114 Base-Backbone interact. energy: -0.968 local terms energy: -47.808638 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -9.652 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -87.266459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.266459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.266459 (E_RNA) where: Base-Base interactions energy: -47.535 where: short stacking energy: -27.324 Base-Backbone interact. energy: -0.298 local terms energy: -39.432718 where: bonds (distance) C4'-P energy: -9.174 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -0.239 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: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -111.292316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.292316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.292316 (E_RNA) where: Base-Base interactions energy: -64.907 where: short stacking energy: -39.643 Base-Backbone interact. energy: -0.267 local terms energy: -46.118821 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: 0.495 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -216.694830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.694830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.694830 (E_RNA) where: Base-Base interactions energy: -139.259 where: short stacking energy: -58.639 Base-Backbone interact. energy: -0.228 local terms energy: -77.207811 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -17.649 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: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -227.025179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.025179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.025179 (E_RNA) where: Base-Base interactions energy: -150.164 where: short stacking energy: -62.087 Base-Backbone interact. energy: -0.102 local terms energy: -76.759291 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -20.158 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: 102 Temperature: 1.000000 Total energy: -207.356213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.356213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.356213 (E_RNA) where: Base-Base interactions energy: -139.684 where: short stacking energy: -60.092 Base-Backbone interact. energy: -0.012 local terms energy: -67.660434 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -187.977826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.977826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.977826 (E_RNA) where: Base-Base interactions energy: -115.634 where: short stacking energy: -53.697 Base-Backbone interact. energy: -0.043 local terms energy: -72.300686 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -13.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -176.214377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.214377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.214377 (E_RNA) where: Base-Base interactions energy: -104.792 where: short stacking energy: -53.500 Base-Backbone interact. energy: -0.003 local terms energy: -71.418873 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -191.871119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.871119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.871119 (E_RNA) where: Base-Base interactions energy: -124.967 where: short stacking energy: -54.041 Base-Backbone interact. energy: -0.071 local terms energy: -66.833699 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -180.292748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.292748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.292748 (E_RNA) where: Base-Base interactions energy: -117.000 where: short stacking energy: -50.159 Base-Backbone interact. energy: -0.196 local terms energy: -63.096785 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -10.861 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -13.739 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: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -103.079646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.079646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.079646 (E_RNA) where: Base-Base interactions energy: -44.356 where: short stacking energy: -43.305 Base-Backbone interact. energy: -0.259 local terms energy: -58.464842 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -89.991351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.991351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.991351 (E_RNA) where: Base-Base interactions energy: -34.270 where: short stacking energy: -34.270 Base-Backbone interact. energy: -0.105 local terms energy: -55.616201 where: bonds (distance) C4'-P energy: -7.975 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -7.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -82.152380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.152380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.152380 (E_RNA) where: Base-Base interactions energy: -38.602 where: short stacking energy: -16.351 Base-Backbone interact. energy: -0.497 local terms energy: -43.052880 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -9.262 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: 2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -216.668512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.668512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.668512 (E_RNA) where: Base-Base interactions energy: -142.280 where: short stacking energy: -64.403 Base-Backbone interact. energy: -0.041 local terms energy: -74.347220 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -227.494826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.494826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.494826 (E_RNA) where: Base-Base interactions energy: -156.067 where: short stacking energy: -68.317 Base-Backbone interact. energy: -0.014 local terms energy: -71.413944 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -1.353 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -221.371193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.371193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.371193 (E_RNA) where: Base-Base interactions energy: -160.056 where: short stacking energy: -68.911 Base-Backbone interact. energy: -0.042 local terms energy: -61.273657 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -1.784 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -193.608950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.608950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.608950 (E_RNA) where: Base-Base interactions energy: -128.604 where: short stacking energy: -66.599 Base-Backbone interact. energy: -0.002 local terms energy: -65.003311 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -8.976 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -166.977466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.977466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.977466 (E_RNA) where: Base-Base interactions energy: -106.538 where: short stacking energy: -49.030 Base-Backbone interact. energy: -0.374 local terms energy: -60.066148 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -183.225000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.225000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.225000 (E_RNA) where: Base-Base interactions energy: -115.504 where: short stacking energy: -59.023 Base-Backbone interact. energy: -0.881 local terms energy: -66.840386 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -14.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -178.098696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.098696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.098696 (E_RNA) where: Base-Base interactions energy: -112.724 where: short stacking energy: -50.707 Base-Backbone interact. energy: -0.003 local terms energy: -65.371664 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -98.755296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.755296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.755296 (E_RNA) where: Base-Base interactions energy: -44.758 where: short stacking energy: -25.365 Base-Backbone interact. energy: -0.334 local terms energy: -53.663289 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -9.461 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -89.423603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.423603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.423603 (E_RNA) where: Base-Base interactions energy: -39.736 where: short stacking energy: -36.222 Base-Backbone interact. energy: -0.048 local terms energy: -49.640038 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -92.371588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.371588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.371588 (E_RNA) where: Base-Base interactions energy: -46.615 where: short stacking energy: -31.958 Base-Backbone interact. energy: -1.504 local terms energy: -44.252297 where: bonds (distance) C4'-P energy: -6.717 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -3.196 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: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -224.439669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.439669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.439669 (E_RNA) where: Base-Base interactions energy: -145.464 where: short stacking energy: -60.493 Base-Backbone interact. energy: -0.059 local terms energy: -78.916468 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -217.434270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.434270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.434270 (E_RNA) where: Base-Base interactions energy: -143.810 where: short stacking energy: -65.018 Base-Backbone interact. energy: -0.104 local terms energy: -73.520456 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -206.980877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.980877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.980877 (E_RNA) where: Base-Base interactions energy: -133.463 where: short stacking energy: -64.128 Base-Backbone interact. energy: 0.402 local terms energy: -73.919916 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -15.603 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: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -196.235330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.235330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.235330 (E_RNA) where: Base-Base interactions energy: -121.122 where: short stacking energy: -50.843 Base-Backbone interact. energy: 0.147 local terms energy: -75.260321 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -172.301892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.301892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.301892 (E_RNA) where: Base-Base interactions energy: -111.315 where: short stacking energy: -50.760 Base-Backbone interact. energy: -0.911 local terms energy: -60.076406 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -12.288 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: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -172.121327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.121327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.121327 (E_RNA) where: Base-Base interactions energy: -107.415 where: short stacking energy: -50.532 Base-Backbone interact. energy: -0.341 local terms energy: -64.366109 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -12.384 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: 104 Temperature: 1.200000 Total energy: -166.319251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.319251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.319251 (E_RNA) where: Base-Base interactions energy: -101.946 where: short stacking energy: -35.254 Base-Backbone interact. energy: 0.021 local terms energy: -64.394752 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -11.224 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: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -86.275320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.275320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.275320 (E_RNA) where: Base-Base interactions energy: -35.256 where: short stacking energy: -34.839 Base-Backbone interact. energy: -0.492 local terms energy: -50.527501 where: bonds (distance) C4'-P energy: -5.512 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -8.055 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: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -85.913058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.913058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.913058 (E_RNA) where: Base-Base interactions energy: -30.871 where: short stacking energy: -30.871 Base-Backbone interact. energy: -0.161 local terms energy: -54.880367 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -8.491 flat angles P-C4'-P energy: -12.216 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: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -80.159086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.159086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.159086 (E_RNA) where: Base-Base interactions energy: -33.404 where: short stacking energy: -24.063 Base-Backbone interact. energy: -0.152 local terms energy: -46.603681 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: 0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -218.037622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.037622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.037622 (E_RNA) where: Base-Base interactions energy: -147.842 where: short stacking energy: -66.352 Base-Backbone interact. energy: -0.011 local terms energy: -70.184542 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -19.348 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -231.144271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.144271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.144271 (E_RNA) where: Base-Base interactions energy: -152.591 where: short stacking energy: -68.852 Base-Backbone interact. energy: -0.567 local terms energy: -77.986764 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -196.748815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.748815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.748815 (E_RNA) where: Base-Base interactions energy: -122.893 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.115 local terms energy: -73.740830 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -18.941 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -199.875317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.875317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.875317 (E_RNA) where: Base-Base interactions energy: -128.586 where: short stacking energy: -67.609 Base-Backbone interact. energy: -0.000 local terms energy: -71.289222 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -184.347873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.347873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.347873 (E_RNA) where: Base-Base interactions energy: -117.280 where: short stacking energy: -51.648 Base-Backbone interact. energy: -1.376 local terms energy: -65.691617 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -9.101 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: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -184.150307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.150307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.150307 (E_RNA) where: Base-Base interactions energy: -132.805 where: short stacking energy: -47.735 Base-Backbone interact. energy: -0.199 local terms energy: -51.146316 where: bonds (distance) C4'-P energy: -8.716 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -3.543 tors. eta vs tors. theta energy: -12.556 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: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -157.525148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.525148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.525148 (E_RNA) where: Base-Base interactions energy: -93.739 where: short stacking energy: -52.967 Base-Backbone interact. energy: -0.211 local terms energy: -63.575289 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -10.606 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -10.822 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: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -86.691782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.691782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.691782 (E_RNA) where: Base-Base interactions energy: -38.694 where: short stacking energy: -20.897 Base-Backbone interact. energy: 0.637 local terms energy: -48.635000 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -5.233 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -87.947926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.947926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.947926 (E_RNA) where: Base-Base interactions energy: -33.143 where: short stacking energy: -32.464 Base-Backbone interact. energy: -0.079 local terms energy: -54.725461 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -5.686 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: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -82.728125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.728125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.728125 (E_RNA) where: Base-Base interactions energy: -34.511 where: short stacking energy: -34.511 Base-Backbone interact. energy: -0.268 local terms energy: -47.949148 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: 0.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -221.149026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.149026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.149026 (E_RNA) where: Base-Base interactions energy: -151.234 where: short stacking energy: -73.561 Base-Backbone interact. energy: -0.045 local terms energy: -69.870661 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -5.920 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: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -224.582269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.582269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.582269 (E_RNA) where: Base-Base interactions energy: -150.043 where: short stacking energy: -62.748 Base-Backbone interact. energy: -0.356 local terms energy: -74.183197 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -10.749 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -197.491768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.491768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.491768 (E_RNA) where: Base-Base interactions energy: -124.155 where: short stacking energy: -62.080 Base-Backbone interact. energy: -0.552 local terms energy: -72.784769 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -18.008 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: 106 Temperature: 1.050000 Total energy: -203.036508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.036508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.036508 (E_RNA) where: Base-Base interactions energy: -133.481 where: short stacking energy: -57.386 Base-Backbone interact. energy: -0.091 local terms energy: -69.464385 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -175.748551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.748551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.748551 (E_RNA) where: Base-Base interactions energy: -112.193 where: short stacking energy: -51.217 Base-Backbone interact. energy: -1.637 local terms energy: -61.919106 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -8.322 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: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -176.047728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.047728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.047728 (E_RNA) where: Base-Base interactions energy: -103.078 where: short stacking energy: -53.094 Base-Backbone interact. energy: -0.169 local terms energy: -72.800521 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -9.610 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: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -149.948355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.948355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.948355 (E_RNA) where: Base-Base interactions energy: -91.738 where: short stacking energy: -42.741 Base-Backbone interact. energy: -0.602 local terms energy: -57.608123 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -102.594574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.594574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.594574 (E_RNA) where: Base-Base interactions energy: -42.094 where: short stacking energy: -42.094 Base-Backbone interact. energy: -0.135 local terms energy: -60.365288 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -8.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -83.712139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.712139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.712139 (E_RNA) where: Base-Base interactions energy: -29.640 where: short stacking energy: -29.640 Base-Backbone interact. energy: -0.259 local terms energy: -53.812399 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -7.816 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -75.042787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.042787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.042787 (E_RNA) where: Base-Base interactions energy: -28.215 where: short stacking energy: -26.213 Base-Backbone interact. energy: -0.567 local terms energy: -46.259995 where: bonds (distance) C4'-P energy: -10.056 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -2.949 tors. eta vs tors. theta energy: -5.573 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: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -237.078477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.078477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.078477 (E_RNA) where: Base-Base interactions energy: -161.332 where: short stacking energy: -72.901 Base-Backbone interact. energy: -0.014 local terms energy: -75.732334 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -19.870 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: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -218.575913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.575913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.575913 (E_RNA) where: Base-Base interactions energy: -140.556 where: short stacking energy: -71.703 Base-Backbone interact. energy: -0.014 local terms energy: -78.005306 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -19.092 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: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -214.838328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.838328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.838328 (E_RNA) where: Base-Base interactions energy: -145.179 where: short stacking energy: -61.687 Base-Backbone interact. energy: 2.219 local terms energy: -71.877535 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -14.965 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: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -205.220449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.220449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.220449 (E_RNA) where: Base-Base interactions energy: -130.571 where: short stacking energy: -53.871 Base-Backbone interact. energy: -0.941 local terms energy: -73.708864 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -181.640672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.640672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.640672 (E_RNA) where: Base-Base interactions energy: -109.523 where: short stacking energy: -63.144 Base-Backbone interact. energy: 0.495 local terms energy: -72.613208 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -152.687454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.687454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.687454 (E_RNA) where: Base-Base interactions energy: -93.097 where: short stacking energy: -47.655 Base-Backbone interact. energy: 0.304 local terms energy: -59.894289 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -9.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -153.185797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.185797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.185797 (E_RNA) where: Base-Base interactions energy: -94.796 where: short stacking energy: -54.326 Base-Backbone interact. energy: -0.053 local terms energy: -58.336032 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -8.615 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -95.253326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.253326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.253326 (E_RNA) where: Base-Base interactions energy: -35.518 where: short stacking energy: -35.518 Base-Backbone interact. energy: -0.015 local terms energy: -59.720502 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -83.378019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.378019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.378019 (E_RNA) where: Base-Base interactions energy: -36.431 where: short stacking energy: -29.410 Base-Backbone interact. energy: -0.019 local terms energy: -46.928036 where: bonds (distance) C4'-P energy: -10.018 bonds (distance) P-C4' energy: -9.162 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -75.882643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.882643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.882643 (E_RNA) where: Base-Base interactions energy: -21.103 where: short stacking energy: -21.103 Base-Backbone interact. energy: -0.175 local terms energy: -54.604344 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -10.147 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -4.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -223.134508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.134508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.134508 (E_RNA) where: Base-Base interactions energy: -143.794 where: short stacking energy: -72.983 Base-Backbone interact. energy: -0.002 local terms energy: -79.338155 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -21.250 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: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -228.176195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.176195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.176195 (E_RNA) where: Base-Base interactions energy: -149.411 where: short stacking energy: -63.949 Base-Backbone interact. energy: -0.101 local terms energy: -78.664003 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -218.884042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.884042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.884042 (E_RNA) where: Base-Base interactions energy: -149.120 where: short stacking energy: -57.767 Base-Backbone interact. energy: -0.273 local terms energy: -69.491543 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -14.984 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: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -212.779059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.779059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.779059 (E_RNA) where: Base-Base interactions energy: -134.782 where: short stacking energy: -68.108 Base-Backbone interact. energy: -0.198 local terms energy: -77.799266 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -11.680 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: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -182.375284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.375284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.375284 (E_RNA) where: Base-Base interactions energy: -115.915 where: short stacking energy: -64.175 Base-Backbone interact. energy: -0.112 local terms energy: -66.348396 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -15.789 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: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -154.612570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.612570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.612570 (E_RNA) where: Base-Base interactions energy: -94.033 where: short stacking energy: -45.734 Base-Backbone interact. energy: -0.266 local terms energy: -60.313539 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -9.009 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: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -166.460717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.460717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.460717 (E_RNA) where: Base-Base interactions energy: -103.209 where: short stacking energy: -47.634 Base-Backbone interact. energy: 0.004 local terms energy: -63.256143 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -87.130483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.130483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.130483 (E_RNA) where: Base-Base interactions energy: -33.273 where: short stacking energy: -20.350 Base-Backbone interact. energy: -0.119 local terms energy: -53.739211 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -3.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -85.449576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.449576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.449576 (E_RNA) where: Base-Base interactions energy: -30.009 where: short stacking energy: -30.009 Base-Backbone interact. energy: -0.231 local terms energy: -55.208960 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -11.231 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -10.548 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: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -89.889775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.889775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.889775 (E_RNA) where: Base-Base interactions energy: -32.632 where: short stacking energy: -28.062 Base-Backbone interact. energy: -0.317 local terms energy: -56.940839 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -7.990 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: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -213.535551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.535551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.535551 (E_RNA) where: Base-Base interactions energy: -142.372 where: short stacking energy: -74.857 Base-Backbone interact. energy: -0.001 local terms energy: -71.163140 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -226.240218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.240218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.240218 (E_RNA) where: Base-Base interactions energy: -154.045 where: short stacking energy: -70.044 Base-Backbone interact. energy: -0.166 local terms energy: -72.028820 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -219.259725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.259725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.259725 (E_RNA) where: Base-Base interactions energy: -155.903 where: short stacking energy: -71.769 Base-Backbone interact. energy: 0.705 local terms energy: -64.061484 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -5.637 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: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -225.217641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.217641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.217641 (E_RNA) where: Base-Base interactions energy: -149.440 where: short stacking energy: -58.232 Base-Backbone interact. energy: -0.127 local terms energy: -75.651016 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -15.207 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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -191.711236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.711236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.711236 (E_RNA) where: Base-Base interactions energy: -119.890 where: short stacking energy: -59.264 Base-Backbone interact. energy: -0.080 local terms energy: -71.741375 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -168.998701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.998701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.998701 (E_RNA) where: Base-Base interactions energy: -104.000 where: short stacking energy: -58.487 Base-Backbone interact. energy: -0.114 local terms energy: -64.885411 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -15.434 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: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -158.308072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.308072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.308072 (E_RNA) where: Base-Base interactions energy: -97.837 where: short stacking energy: -46.270 Base-Backbone interact. energy: -0.008 local terms energy: -60.462757 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -104.201801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.201801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.201801 (E_RNA) where: Base-Base interactions energy: -60.625 where: short stacking energy: -29.295 Base-Backbone interact. energy: 1.713 local terms energy: -45.289977 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: 3.002 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: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -86.246028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.246028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.246028 (E_RNA) where: Base-Base interactions energy: -41.422 where: short stacking energy: -18.233 Base-Backbone interact. energy: 0.383 local terms energy: -45.207230 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: 2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -74.854870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.854870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.854870 (E_RNA) where: Base-Base interactions energy: -37.733 where: short stacking energy: -22.100 Base-Backbone interact. energy: -0.122 local terms energy: -37.000004 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -5.511 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: 0.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -234.621443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.621443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.621443 (E_RNA) where: Base-Base interactions energy: -157.517 where: short stacking energy: -61.803 Base-Backbone interact. energy: -0.153 local terms energy: -76.951442 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -17.967 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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -212.004610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.004610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.004610 (E_RNA) where: Base-Base interactions energy: -125.462 where: short stacking energy: -57.496 Base-Backbone interact. energy: -0.262 local terms energy: -86.280337 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -20.275 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: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -214.151395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.151395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.151395 (E_RNA) where: Base-Base interactions energy: -143.468 where: short stacking energy: -59.342 Base-Backbone interact. energy: -0.218 local terms energy: -70.465146 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -14.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -194.178682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.178682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.178682 (E_RNA) where: Base-Base interactions energy: -128.574 where: short stacking energy: -59.144 Base-Backbone interact. energy: -0.084 local terms energy: -65.521412 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -175.691672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.691672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.691672 (E_RNA) where: Base-Base interactions energy: -108.468 where: short stacking energy: -54.789 Base-Backbone interact. energy: -0.010 local terms energy: -67.213923 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -14.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -183.622396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.622396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.622396 (E_RNA) where: Base-Base interactions energy: -118.934 where: short stacking energy: -42.453 Base-Backbone interact. energy: -0.134 local terms energy: -64.554528 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -7.138 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -157.506603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.506603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.506603 (E_RNA) where: Base-Base interactions energy: -96.108 where: short stacking energy: -44.609 Base-Backbone interact. energy: -0.317 local terms energy: -61.081374 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -103.893470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.893470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.893470 (E_RNA) where: Base-Base interactions energy: -42.951 where: short stacking energy: -42.951 Base-Backbone interact. energy: -0.008 local terms energy: -60.934870 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -12.696 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -7.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -90.540188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.540188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.540188 (E_RNA) where: Base-Base interactions energy: -30.896 where: short stacking energy: -30.896 Base-Backbone interact. energy: 1.090 local terms energy: -60.733436 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -7.157 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -87.462953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.462953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.462953 (E_RNA) where: Base-Base interactions energy: -47.828 where: short stacking energy: -31.478 Base-Backbone interact. energy: 0.917 local terms energy: -40.551570 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -3.808 flat angles C4'-P-C4' energy: -8.077 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -6.923 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: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -229.680874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.680874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.680874 (E_RNA) where: Base-Base interactions energy: -156.108 where: short stacking energy: -66.593 Base-Backbone interact. energy: -0.341 local terms energy: -73.231682 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -219.302172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.302172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.302172 (E_RNA) where: Base-Base interactions energy: -151.537 where: short stacking energy: -56.835 Base-Backbone interact. energy: -0.460 local terms energy: -67.305399 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -11.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -205.326885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.326885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.326885 (E_RNA) where: Base-Base interactions energy: -133.573 where: short stacking energy: -65.699 Base-Backbone interact. energy: -0.207 local terms energy: -71.546264 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -194.565717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.565717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.565717 (E_RNA) where: Base-Base interactions energy: -120.080 where: short stacking energy: -54.880 Base-Backbone interact. energy: -0.077 local terms energy: -74.409051 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -171.999307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.999307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.999307 (E_RNA) where: Base-Base interactions energy: -103.522 where: short stacking energy: -51.979 Base-Backbone interact. energy: -0.111 local terms energy: -68.366721 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -11.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -179.085151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.085151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.085151 (E_RNA) where: Base-Base interactions energy: -116.029 where: short stacking energy: -52.506 Base-Backbone interact. energy: -0.164 local terms energy: -62.892346 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -11.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -173.859260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.859260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.859260 (E_RNA) where: Base-Base interactions energy: -108.825 where: short stacking energy: -44.917 Base-Backbone interact. energy: 0.375 local terms energy: -65.408890 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -13.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -93.205030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.205030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.205030 (E_RNA) where: Base-Base interactions energy: -50.902 where: short stacking energy: -33.903 Base-Backbone interact. energy: -0.163 local terms energy: -42.140010 where: bonds (distance) C4'-P energy: -8.004 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -102.143225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.143225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.143225 (E_RNA) where: Base-Base interactions energy: -49.905 where: short stacking energy: -33.833 Base-Backbone interact. energy: -0.244 local terms energy: -51.993733 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -81.478921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.478921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.478921 (E_RNA) where: Base-Base interactions energy: -33.768 where: short stacking energy: -33.768 Base-Backbone interact. energy: 0.705 local terms energy: -48.416064 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -4.116 tors. eta vs tors. theta energy: -2.719 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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -230.459497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.459497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.459497 (E_RNA) where: Base-Base interactions energy: -152.441 where: short stacking energy: -73.393 Base-Backbone interact. energy: -0.001 local terms energy: -78.016741 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -219.531279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.531279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.531279 (E_RNA) where: Base-Base interactions energy: -147.734 where: short stacking energy: -59.832 Base-Backbone interact. energy: -0.104 local terms energy: -71.693011 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -197.597788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.597788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.597788 (E_RNA) where: Base-Base interactions energy: -132.571 where: short stacking energy: -60.382 Base-Backbone interact. energy: -0.006 local terms energy: -65.020055 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -14.860 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: 112 Temperature: 1.050000 Total energy: -201.368516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.368516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.368516 (E_RNA) where: Base-Base interactions energy: -130.939 where: short stacking energy: -61.562 Base-Backbone interact. energy: -0.091 local terms energy: -70.337809 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -16.672 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: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -189.677875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.677875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.677875 (E_RNA) where: Base-Base interactions energy: -121.823 where: short stacking energy: -50.291 Base-Backbone interact. energy: 2.076 local terms energy: -69.930142 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -168.725228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.725228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.725228 (E_RNA) where: Base-Base interactions energy: -111.888 where: short stacking energy: -59.453 Base-Backbone interact. energy: -0.233 local terms energy: -56.604365 where: bonds (distance) C4'-P energy: -8.590 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -10.428 flat angles P-C4'-P energy: -10.360 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -99.931955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.931955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.931955 (E_RNA) where: Base-Base interactions energy: -39.325 where: short stacking energy: -26.866 Base-Backbone interact. energy: -0.027 local terms energy: -60.580095 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -4.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -179.700571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.700571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.700571 (E_RNA) where: Base-Base interactions energy: -122.687 where: short stacking energy: -57.856 Base-Backbone interact. energy: 2.734 local terms energy: -59.747062 where: bonds (distance) C4'-P energy: -5.916 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -11.137 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: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -88.542208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.542208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.542208 (E_RNA) where: Base-Base interactions energy: -30.217 where: short stacking energy: -28.560 Base-Backbone interact. energy: -0.035 local terms energy: -58.290052 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -71.038035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.038035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.038035 (E_RNA) where: Base-Base interactions energy: -22.032 where: short stacking energy: -20.115 Base-Backbone interact. energy: 0.104 local terms energy: -49.109895 where: bonds (distance) C4'-P energy: -10.180 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -9.497 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -233.560574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.560574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.560574 (E_RNA) where: Base-Base interactions energy: -156.262 where: short stacking energy: -77.237 Base-Backbone interact. energy: -0.017 local terms energy: -77.281978 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -226.976064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.976064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.976064 (E_RNA) where: Base-Base interactions energy: -154.777 where: short stacking energy: -63.240 Base-Backbone interact. energy: -0.113 local terms energy: -72.085598 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -13.680 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: 113 Temperature: 1.000000 Total energy: -219.423362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.423362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.423362 (E_RNA) where: Base-Base interactions energy: -148.136 where: short stacking energy: -68.520 Base-Backbone interact. energy: 1.019 local terms energy: -72.306197 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -201.507531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.507531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.507531 (E_RNA) where: Base-Base interactions energy: -133.645 where: short stacking energy: -53.996 Base-Backbone interact. energy: -0.069 local terms energy: -67.793241 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -203.131442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.131442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.131442 (E_RNA) where: Base-Base interactions energy: -128.600 where: short stacking energy: -64.267 Base-Backbone interact. energy: -0.001 local terms energy: -74.531002 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -16.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -181.874437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.874437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.874437 (E_RNA) where: Base-Base interactions energy: -114.274 where: short stacking energy: -54.867 Base-Backbone interact. energy: -0.088 local terms energy: -67.512400 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -13.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -110.772583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.772583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.772583 (E_RNA) where: Base-Base interactions energy: -59.436 where: short stacking energy: -28.130 Base-Backbone interact. energy: -0.087 local terms energy: -51.249774 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -183.103532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.103532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.103532 (E_RNA) where: Base-Base interactions energy: -113.837 where: short stacking energy: -40.447 Base-Backbone interact. energy: -0.100 local terms energy: -69.166424 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -11.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -80.623797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.623797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.623797 (E_RNA) where: Base-Base interactions energy: -33.381 where: short stacking energy: -33.381 Base-Backbone interact. energy: -0.163 local terms energy: -47.079911 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -84.476448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.476448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.476448 (E_RNA) where: Base-Base interactions energy: -28.572 where: short stacking energy: -23.587 Base-Backbone interact. energy: -0.194 local terms energy: -55.710381 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -229.077167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.077167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.077167 (E_RNA) where: Base-Base interactions energy: -155.552 where: short stacking energy: -67.768 Base-Backbone interact. energy: -0.128 local terms energy: -73.397215 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -11.031 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: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -221.836057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.836057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.836057 (E_RNA) where: Base-Base interactions energy: -146.695 where: short stacking energy: -67.707 Base-Backbone interact. energy: -0.009 local terms energy: -75.131536 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -196.380920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.380920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.380920 (E_RNA) where: Base-Base interactions energy: -125.913 where: short stacking energy: -53.917 Base-Backbone interact. energy: -0.310 local terms energy: -70.158647 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -209.875576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.875576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.875576 (E_RNA) where: Base-Base interactions energy: -137.242 where: short stacking energy: -65.128 Base-Backbone interact. energy: -0.012 local terms energy: -72.621552 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -12.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -195.391554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.391554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.391554 (E_RNA) where: Base-Base interactions energy: -126.502 where: short stacking energy: -52.654 Base-Backbone interact. energy: -0.234 local terms energy: -68.655553 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -9.206 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: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -173.863839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.863839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.863839 (E_RNA) where: Base-Base interactions energy: -107.517 where: short stacking energy: -42.424 Base-Backbone interact. energy: 1.056 local terms energy: -67.402044 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -12.670 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: 114 Temperature: 1.200000 Total energy: -154.746553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.746553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.746553 (E_RNA) where: Base-Base interactions energy: -92.397 where: short stacking energy: -48.531 Base-Backbone interact. energy: 0.026 local terms energy: -62.375729 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -93.653409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.653409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.653409 (E_RNA) where: Base-Base interactions energy: -38.725 where: short stacking energy: -38.725 Base-Backbone interact. energy: 0.271 local terms energy: -55.199376 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -10.091 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -103.554658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.554658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.554658 (E_RNA) where: Base-Base interactions energy: -49.571 where: short stacking energy: -19.592 Base-Backbone interact. energy: 0.319 local terms energy: -54.303558 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -7.743 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -79.435700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.435700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.435700 (E_RNA) where: Base-Base interactions energy: -29.329 where: short stacking energy: -20.483 Base-Backbone interact. energy: -0.220 local terms energy: -49.886976 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -231.096281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.096281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.096281 (E_RNA) where: Base-Base interactions energy: -159.575 where: short stacking energy: -65.098 Base-Backbone interact. energy: -0.139 local terms energy: -71.382524 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -225.752551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.752551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.752551 (E_RNA) where: Base-Base interactions energy: -151.227 where: short stacking energy: -73.644 Base-Backbone interact. energy: -0.005 local terms energy: -74.521018 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -208.338841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.338841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.338841 (E_RNA) where: Base-Base interactions energy: -143.779 where: short stacking energy: -64.244 Base-Backbone interact. energy: -0.131 local terms energy: -64.428425 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -12.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -211.617685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.617685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.617685 (E_RNA) where: Base-Base interactions energy: -135.232 where: short stacking energy: -65.099 Base-Backbone interact. energy: -0.106 local terms energy: -76.280128 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -16.448 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: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -188.590654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.590654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.590654 (E_RNA) where: Base-Base interactions energy: -127.515 where: short stacking energy: -63.943 Base-Backbone interact. energy: -0.073 local terms energy: -61.002633 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -8.981 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -185.112518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.112518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.112518 (E_RNA) where: Base-Base interactions energy: -117.114 where: short stacking energy: -50.216 Base-Backbone interact. energy: -1.401 local terms energy: -66.597604 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -11.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -163.104387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.104387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.104387 (E_RNA) where: Base-Base interactions energy: -93.750 where: short stacking energy: -43.653 Base-Backbone interact. energy: -0.026 local terms energy: -69.328135 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -96.219631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.219631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.219631 (E_RNA) where: Base-Base interactions energy: -47.437 where: short stacking energy: -18.481 Base-Backbone interact. energy: -0.261 local terms energy: -48.522079 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -1.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -91.034330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.034330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.034330 (E_RNA) where: Base-Base interactions energy: -42.421 where: short stacking energy: -26.811 Base-Backbone interact. energy: -0.757 local terms energy: -47.855998 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -10.652 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: 0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -76.604048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.604048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.604048 (E_RNA) where: Base-Base interactions energy: -33.703 where: short stacking energy: -26.134 Base-Backbone interact. energy: -0.272 local terms energy: -42.629077 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: 0.610 tors. eta vs tors. theta energy: 0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -232.579894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.579894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.579894 (E_RNA) where: Base-Base interactions energy: -153.813 where: short stacking energy: -74.819 Base-Backbone interact. energy: -0.088 local terms energy: -78.679153 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -21.614 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: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -210.366894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.366894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.366894 (E_RNA) where: Base-Base interactions energy: -139.205 where: short stacking energy: -51.303 Base-Backbone interact. energy: -0.247 local terms energy: -70.915095 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -17.884 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: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -215.710127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.710127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.710127 (E_RNA) where: Base-Base interactions energy: -149.033 where: short stacking energy: -60.140 Base-Backbone interact. energy: -0.030 local terms energy: -66.646915 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -2.087 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -202.721152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.721152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.721152 (E_RNA) where: Base-Base interactions energy: -139.295 where: short stacking energy: -55.687 Base-Backbone interact. energy: -0.049 local terms energy: -63.377066 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -186.267824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.267824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.267824 (E_RNA) where: Base-Base interactions energy: -123.235 where: short stacking energy: -57.308 Base-Backbone interact. energy: -0.050 local terms energy: -62.982707 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -199.822639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.822639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.822639 (E_RNA) where: Base-Base interactions energy: -130.029 where: short stacking energy: -63.644 Base-Backbone interact. energy: 0.298 local terms energy: -70.092238 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -162.238955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.238955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.238955 (E_RNA) where: Base-Base interactions energy: -95.932 where: short stacking energy: -39.312 Base-Backbone interact. energy: -0.060 local terms energy: -66.247506 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -86.046797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.046797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.046797 (E_RNA) where: Base-Base interactions energy: -40.175 where: short stacking energy: -40.175 Base-Backbone interact. energy: 0.062 local terms energy: -45.934001 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -10.996 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -88.562023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.562023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.562023 (E_RNA) where: Base-Base interactions energy: -37.911 where: short stacking energy: -21.098 Base-Backbone interact. energy: -0.227 local terms energy: -50.423858 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -80.693117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.693117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.693117 (E_RNA) where: Base-Base interactions energy: -30.185 where: short stacking energy: -18.851 Base-Backbone interact. energy: -0.194 local terms energy: -50.313942 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -233.599270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.599270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.599270 (E_RNA) where: Base-Base interactions energy: -160.570 where: short stacking energy: -71.900 Base-Backbone interact. energy: -0.188 local terms energy: -72.841238 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -220.235469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.235469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.235469 (E_RNA) where: Base-Base interactions energy: -150.353 where: short stacking energy: -61.270 Base-Backbone interact. energy: -0.315 local terms energy: -69.567336 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -17.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -188.268703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.268703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.268703 (E_RNA) where: Base-Base interactions energy: -120.945 where: short stacking energy: -51.939 Base-Backbone interact. energy: -0.007 local terms energy: -67.316657 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -12.657 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: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -191.101673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.101673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.101673 (E_RNA) where: Base-Base interactions energy: -119.979 where: short stacking energy: -52.056 Base-Backbone interact. energy: -0.123 local terms energy: -70.999596 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -13.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -178.756932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.756932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.756932 (E_RNA) where: Base-Base interactions energy: -113.755 where: short stacking energy: -44.388 Base-Backbone interact. energy: -0.246 local terms energy: -64.756464 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -188.582420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.582420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.582420 (E_RNA) where: Base-Base interactions energy: -121.947 where: short stacking energy: -54.953 Base-Backbone interact. energy: -0.015 local terms energy: -66.620293 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -11.499 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: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -170.615774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.615774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.615774 (E_RNA) where: Base-Base interactions energy: -98.328 where: short stacking energy: -55.247 Base-Backbone interact. energy: 0.562 local terms energy: -72.849391 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -97.055214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.055214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.055214 (E_RNA) where: Base-Base interactions energy: -46.160 where: short stacking energy: -30.700 Base-Backbone interact. energy: 2.226 local terms energy: -53.121501 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -84.557453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.557453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.557453 (E_RNA) where: Base-Base interactions energy: -32.164 where: short stacking energy: -30.449 Base-Backbone interact. energy: -0.107 local terms energy: -52.286671 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -8.503 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -78.357027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.357027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.357027 (E_RNA) where: Base-Base interactions energy: -34.043 where: short stacking energy: -18.144 Base-Backbone interact. energy: 2.262 local terms energy: -46.575418 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -9.990 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -231.190597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.190597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.190597 (E_RNA) where: Base-Base interactions energy: -156.511 where: short stacking energy: -70.534 Base-Backbone interact. energy: -0.487 local terms energy: -74.192599 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -10.336 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -19.388 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: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -222.887576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.887576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.887576 (E_RNA) where: Base-Base interactions energy: -153.510 where: short stacking energy: -61.351 Base-Backbone interact. energy: 0.322 local terms energy: -69.698706 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -16.400 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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -211.133001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.133001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.133001 (E_RNA) where: Base-Base interactions energy: -144.894 where: short stacking energy: -61.171 Base-Backbone interact. energy: -0.070 local terms energy: -66.169081 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -5.356 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: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -194.012697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.012697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.012697 (E_RNA) where: Base-Base interactions energy: -130.442 where: short stacking energy: -55.744 Base-Backbone interact. energy: 5.701 local terms energy: -69.272023 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -203.037765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.037765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.037765 (E_RNA) where: Base-Base interactions energy: -128.682 where: short stacking energy: -59.810 Base-Backbone interact. energy: -0.082 local terms energy: -74.273874 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -15.182 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: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -177.192895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.192895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.192895 (E_RNA) where: Base-Base interactions energy: -115.497 where: short stacking energy: -46.637 Base-Backbone interact. energy: -0.478 local terms energy: -61.217407 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -3.106 tors. eta vs tors. theta energy: -11.459 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: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -166.729179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.729179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.729179 (E_RNA) where: Base-Base interactions energy: -107.115 where: short stacking energy: -48.398 Base-Backbone interact. energy: -0.045 local terms energy: -59.569017 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -91.673113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.673113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.673113 (E_RNA) where: Base-Base interactions energy: -47.644 where: short stacking energy: -27.752 Base-Backbone interact. energy: 0.305 local terms energy: -44.334380 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -11.390 flat angles C4'-P-C4' energy: -6.482 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: 0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -83.012782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.012782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.012782 (E_RNA) where: Base-Base interactions energy: -23.950 where: short stacking energy: -23.527 Base-Backbone interact. energy: -0.104 local terms energy: -58.958660 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -11.288 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -82.660945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.660945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.660945 (E_RNA) where: Base-Base interactions energy: -38.129 where: short stacking energy: -36.394 Base-Backbone interact. energy: 0.709 local terms energy: -45.240504 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -231.704473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.704473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.704473 (E_RNA) where: Base-Base interactions energy: -160.579 where: short stacking energy: -79.250 Base-Backbone interact. energy: -0.229 local terms energy: -70.895575 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -220.931602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.931602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.931602 (E_RNA) where: Base-Base interactions energy: -147.599 where: short stacking energy: -65.238 Base-Backbone interact. energy: -0.173 local terms energy: -73.160050 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -6.261 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: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -216.809774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.809774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.809774 (E_RNA) where: Base-Base interactions energy: -138.294 where: short stacking energy: -59.154 Base-Backbone interact. energy: -0.108 local terms energy: -78.408732 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -18.295 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: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -210.802206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.802206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.802206 (E_RNA) where: Base-Base interactions energy: -137.261 where: short stacking energy: -68.617 Base-Backbone interact. energy: -0.005 local terms energy: -73.536490 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -10.181 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: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -207.310409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.310409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.310409 (E_RNA) where: Base-Base interactions energy: -143.961 where: short stacking energy: -60.214 Base-Backbone interact. energy: -0.083 local terms energy: -63.267033 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -11.166 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -13.150 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: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -186.424111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.424111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.424111 (E_RNA) where: Base-Base interactions energy: -118.987 where: short stacking energy: -50.705 Base-Backbone interact. energy: -0.024 local terms energy: -67.412615 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -13.247 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: 119 Temperature: 1.200000 Total energy: -154.391336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.391336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.391336 (E_RNA) where: Base-Base interactions energy: -95.000 where: short stacking energy: -42.926 Base-Backbone interact. energy: -0.482 local terms energy: -58.908706 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -127.319208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.319208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.319208 (E_RNA) where: Base-Base interactions energy: -68.750 where: short stacking energy: -36.261 Base-Backbone interact. energy: -0.175 local terms energy: -58.394283 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -11.355 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -92.981269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.981269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.981269 (E_RNA) where: Base-Base interactions energy: -42.841 where: short stacking energy: -21.435 Base-Backbone interact. energy: -0.396 local terms energy: -49.743970 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: 3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -81.827664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.827664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.827664 (E_RNA) where: Base-Base interactions energy: -33.006 where: short stacking energy: -32.574 Base-Backbone interact. energy: -0.217 local terms energy: -48.604212 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -9.336 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -231.197020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.197020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.197020 (E_RNA) where: Base-Base interactions energy: -152.956 where: short stacking energy: -63.109 Base-Backbone interact. energy: -0.216 local terms energy: -78.025060 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -16.700 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: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -228.305668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.305668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.305668 (E_RNA) where: Base-Base interactions energy: -148.420 where: short stacking energy: -71.892 Base-Backbone interact. energy: -0.098 local terms energy: -79.787786 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -17.980 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: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -218.397065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.397065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.397065 (E_RNA) where: Base-Base interactions energy: -148.989 where: short stacking energy: -60.086 Base-Backbone interact. energy: -0.294 local terms energy: -69.114145 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -16.580 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: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -202.960909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.960909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.960909 (E_RNA) where: Base-Base interactions energy: -124.279 where: short stacking energy: -59.448 Base-Backbone interact. energy: -0.005 local terms energy: -78.677026 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -207.653594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.653594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.653594 (E_RNA) where: Base-Base interactions energy: -144.600 where: short stacking energy: -65.169 Base-Backbone interact. energy: -0.088 local terms energy: -62.965970 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -166.096538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.096538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.096538 (E_RNA) where: Base-Base interactions energy: -107.498 where: short stacking energy: -61.099 Base-Backbone interact. energy: -0.407 local terms energy: -58.191475 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -7.918 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -7.670 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: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -139.285507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.285507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.285507 (E_RNA) where: Base-Base interactions energy: -89.430 where: short stacking energy: -41.558 Base-Backbone interact. energy: -0.216 local terms energy: -49.639912 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -93.205653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.205653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.205653 (E_RNA) where: Base-Base interactions energy: -39.281 where: short stacking energy: -31.269 Base-Backbone interact. energy: -0.606 local terms energy: -53.317934 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -10.865 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -87.598536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.598536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.598536 (E_RNA) where: Base-Base interactions energy: -35.773 where: short stacking energy: -30.005 Base-Backbone interact. energy: 0.200 local terms energy: -52.025701 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -3.060 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: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -78.107627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.107627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.107627 (E_RNA) where: Base-Base interactions energy: -28.044 where: short stacking energy: -26.964 Base-Backbone interact. energy: -0.036 local terms energy: -50.027613 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -10.336 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -232.193086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.193086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.193086 (E_RNA) where: Base-Base interactions energy: -153.922 where: short stacking energy: -69.333 Base-Backbone interact. energy: -0.016 local terms energy: -78.255336 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -226.638665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.638665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.638665 (E_RNA) where: Base-Base interactions energy: -158.646 where: short stacking energy: -61.228 Base-Backbone interact. energy: -0.097 local terms energy: -67.895762 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -15.918 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: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -212.767188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.767188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.767188 (E_RNA) where: Base-Base interactions energy: -148.524 where: short stacking energy: -66.019 Base-Backbone interact. energy: -0.057 local terms energy: -64.186917 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -206.702906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.702906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.702906 (E_RNA) where: Base-Base interactions energy: -139.733 where: short stacking energy: -54.908 Base-Backbone interact. energy: -0.119 local terms energy: -66.851735 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -193.869465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.869465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.869465 (E_RNA) where: Base-Base interactions energy: -120.820 where: short stacking energy: -55.235 Base-Backbone interact. energy: 0.035 local terms energy: -73.085067 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -10.238 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: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -170.515038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.515038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.515038 (E_RNA) where: Base-Base interactions energy: -107.772 where: short stacking energy: -58.194 Base-Backbone interact. energy: -0.056 local terms energy: -62.687325 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -160.477095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.477095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.477095 (E_RNA) where: Base-Base interactions energy: -103.094 where: short stacking energy: -50.000 Base-Backbone interact. energy: -0.014 local terms energy: -57.369152 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -98.831541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.831541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.831541 (E_RNA) where: Base-Base interactions energy: -43.033 where: short stacking energy: -43.033 Base-Backbone interact. energy: -0.202 local terms energy: -55.596972 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -10.471 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -95.697509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.697509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.697509 (E_RNA) where: Base-Base interactions energy: -54.730 where: short stacking energy: -35.102 Base-Backbone interact. energy: -0.193 local terms energy: -40.774604 where: bonds (distance) C4'-P energy: -7.946 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -8.734 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -4.533 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: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -74.915814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.915814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.915814 (E_RNA) where: Base-Base interactions energy: -35.603 where: short stacking energy: -26.856 Base-Backbone interact. energy: -0.119 local terms energy: -39.194363 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -6.468 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: 0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -237.639540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.639540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.639540 (E_RNA) where: Base-Base interactions energy: -165.778 where: short stacking energy: -75.180 Base-Backbone interact. energy: -0.977 local terms energy: -70.884470 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -1.677 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -215.420641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.420641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.420641 (E_RNA) where: Base-Base interactions energy: -142.392 where: short stacking energy: -63.348 Base-Backbone interact. energy: -0.189 local terms energy: -72.839802 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -210.795188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.795188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.795188 (E_RNA) where: Base-Base interactions energy: -137.327 where: short stacking energy: -57.570 Base-Backbone interact. energy: 1.180 local terms energy: -74.648377 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -19.189 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -208.400518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.400518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.400518 (E_RNA) where: Base-Base interactions energy: -132.452 where: short stacking energy: -58.203 Base-Backbone interact. energy: -0.002 local terms energy: -75.946592 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -18.351 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -167.221335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.221335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.221335 (E_RNA) where: Base-Base interactions energy: -99.892 where: short stacking energy: -60.220 Base-Backbone interact. energy: -0.078 local terms energy: -67.251176 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -190.763963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.763963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.763963 (E_RNA) where: Base-Base interactions energy: -117.778 where: short stacking energy: -61.069 Base-Backbone interact. energy: -0.287 local terms energy: -72.699856 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -149.329142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.329142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.329142 (E_RNA) where: Base-Base interactions energy: -87.330 where: short stacking energy: -40.801 Base-Backbone interact. energy: -0.026 local terms energy: -61.972680 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -117.293290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.293290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.293290 (E_RNA) where: Base-Base interactions energy: -67.402 where: short stacking energy: -30.348 Base-Backbone interact. energy: -0.309 local terms energy: -49.582840 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: 0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -91.552238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.552238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.552238 (E_RNA) where: Base-Base interactions energy: -38.587 where: short stacking energy: -24.837 Base-Backbone interact. energy: -0.204 local terms energy: -52.761180 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -6.871 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: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -80.256207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.256207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.256207 (E_RNA) where: Base-Base interactions energy: -44.484 where: short stacking energy: -21.938 Base-Backbone interact. energy: -0.161 local terms energy: -35.611557 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -11.512 flat angles C4'-P-C4' energy: -8.995 flat angles P-C4'-P energy: -2.177 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: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -238.852181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.852181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.852181 (E_RNA) where: Base-Base interactions energy: -162.910 where: short stacking energy: -74.169 Base-Backbone interact. energy: -0.041 local terms energy: -75.900908 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -207.423130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.423130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.423130 (E_RNA) where: Base-Base interactions energy: -132.869 where: short stacking energy: -63.156 Base-Backbone interact. energy: -0.012 local terms energy: -74.541817 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -19.001 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: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -199.755241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.755241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.755241 (E_RNA) where: Base-Base interactions energy: -125.692 where: short stacking energy: -53.557 Base-Backbone interact. energy: -0.103 local terms energy: -73.959870 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -14.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -213.491891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.491891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.491891 (E_RNA) where: Base-Base interactions energy: -145.314 where: short stacking energy: -65.426 Base-Backbone interact. energy: -0.731 local terms energy: -67.446767 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -4.309 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: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -171.134548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.134548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.134548 (E_RNA) where: Base-Base interactions energy: -94.403 where: short stacking energy: -50.478 Base-Backbone interact. energy: -0.386 local terms energy: -76.345708 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -12.480 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: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -192.400500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.400500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.400500 (E_RNA) where: Base-Base interactions energy: -125.552 where: short stacking energy: -59.262 Base-Backbone interact. energy: -0.017 local terms energy: -66.831294 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -11.390 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -151.804273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.804273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.804273 (E_RNA) where: Base-Base interactions energy: -88.024 where: short stacking energy: -44.410 Base-Backbone interact. energy: -0.138 local terms energy: -63.642641 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -83.783795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.783795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.783795 (E_RNA) where: Base-Base interactions energy: -34.371 where: short stacking energy: -30.753 Base-Backbone interact. energy: -0.411 local terms energy: -49.001973 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -10.710 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -4.836 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: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -84.027947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.027947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.027947 (E_RNA) where: Base-Base interactions energy: -36.102 where: short stacking energy: -35.561 Base-Backbone interact. energy: -0.018 local terms energy: -47.907411 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -9.693 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -84.473086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.473086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.473086 (E_RNA) where: Base-Base interactions energy: -32.806 where: short stacking energy: -23.832 Base-Backbone interact. energy: -0.335 local terms energy: -51.331645 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -229.989649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.989649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.989649 (E_RNA) where: Base-Base interactions energy: -156.323 where: short stacking energy: -64.123 Base-Backbone interact. energy: -0.005 local terms energy: -73.662151 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -213.410973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.410973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.410973 (E_RNA) where: Base-Base interactions energy: -141.349 where: short stacking energy: -62.591 Base-Backbone interact. energy: -0.181 local terms energy: -71.880705 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -218.160259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.160259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.160259 (E_RNA) where: Base-Base interactions energy: -145.945 where: short stacking energy: -72.191 Base-Backbone interact. energy: -0.116 local terms energy: -72.100008 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -198.435209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.435209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.435209 (E_RNA) where: Base-Base interactions energy: -131.317 where: short stacking energy: -47.134 Base-Backbone interact. energy: 0.397 local terms energy: -67.514952 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -11.181 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: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -195.854323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.854323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.854323 (E_RNA) where: Base-Base interactions energy: -120.494 where: short stacking energy: -63.017 Base-Backbone interact. energy: -0.141 local terms energy: -75.219727 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -18.664 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: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -168.694305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.694305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.694305 (E_RNA) where: Base-Base interactions energy: -101.673 where: short stacking energy: -48.130 Base-Backbone interact. energy: -0.320 local terms energy: -66.701158 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -164.798583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.798583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.798583 (E_RNA) where: Base-Base interactions energy: -109.432 where: short stacking energy: -48.321 Base-Backbone interact. energy: -0.694 local terms energy: -54.672533 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -8.480 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -11.050 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -96.422437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.422437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.422437 (E_RNA) where: Base-Base interactions energy: -48.525 where: short stacking energy: -26.387 Base-Backbone interact. energy: 0.769 local terms energy: -48.666158 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -10.126 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -83.325594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.325594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.325594 (E_RNA) where: Base-Base interactions energy: -28.469 where: short stacking energy: -26.717 Base-Backbone interact. energy: 0.848 local terms energy: -55.704476 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -7.400 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -84.658512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.658512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.658512 (E_RNA) where: Base-Base interactions energy: -27.821 where: short stacking energy: -25.429 Base-Backbone interact. energy: 0.984 local terms energy: -57.821616 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: 1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -228.597944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.597944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.597944 (E_RNA) where: Base-Base interactions energy: -150.659 where: short stacking energy: -70.215 Base-Backbone interact. energy: -0.117 local terms energy: -77.821550 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -205.266860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.266860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.266860 (E_RNA) where: Base-Base interactions energy: -133.717 where: short stacking energy: -56.789 Base-Backbone interact. energy: -0.003 local terms energy: -71.545924 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -214.626496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.626496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.626496 (E_RNA) where: Base-Base interactions energy: -135.140 where: short stacking energy: -58.586 Base-Backbone interact. energy: -0.140 local terms energy: -79.346392 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -209.716519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.716519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.716519 (E_RNA) where: Base-Base interactions energy: -138.806 where: short stacking energy: -52.316 Base-Backbone interact. energy: -0.117 local terms energy: -70.793584 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -204.715026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.715026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.715026 (E_RNA) where: Base-Base interactions energy: -130.481 where: short stacking energy: -66.068 Base-Backbone interact. energy: -0.001 local terms energy: -74.233114 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -20.079 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: 125 Temperature: 1.150000 Total energy: -187.207451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.207451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.207451 (E_RNA) where: Base-Base interactions energy: -122.145 where: short stacking energy: -59.573 Base-Backbone interact. energy: -0.148 local terms energy: -64.914753 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -8.343 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: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -174.983259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.983259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.983259 (E_RNA) where: Base-Base interactions energy: -121.666 where: short stacking energy: -49.865 Base-Backbone interact. energy: -0.198 local terms energy: -53.119285 where: bonds (distance) C4'-P energy: -4.603 bonds (distance) P-C4' energy: -11.450 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -103.249175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.249175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.249175 (E_RNA) where: Base-Base interactions energy: -45.914 where: short stacking energy: -41.330 Base-Backbone interact. energy: -0.047 local terms energy: -57.288290 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -3.968 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: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -95.612982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.612982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.612982 (E_RNA) where: Base-Base interactions energy: -52.491 where: short stacking energy: -28.003 Base-Backbone interact. energy: -0.584 local terms energy: -42.538852 where: bonds (distance) C4'-P energy: -5.598 bonds (distance) P-C4' energy: -11.267 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -80.128853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.128853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.128853 (E_RNA) where: Base-Base interactions energy: -33.116 where: short stacking energy: -27.444 Base-Backbone interact. energy: -0.232 local terms energy: -46.781176 where: bonds (distance) C4'-P energy: -8.006 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -204.179507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.179507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.179507 (E_RNA) where: Base-Base interactions energy: -126.857 where: short stacking energy: -54.609 Base-Backbone interact. energy: -0.090 local terms energy: -77.232090 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -220.375523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.375523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.375523 (E_RNA) where: Base-Base interactions energy: -147.908 where: short stacking energy: -61.480 Base-Backbone interact. energy: -0.062 local terms energy: -72.406321 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -225.890084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.890084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.890084 (E_RNA) where: Base-Base interactions energy: -149.099 where: short stacking energy: -71.675 Base-Backbone interact. energy: -0.005 local terms energy: -76.786194 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -222.249474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.249474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.249474 (E_RNA) where: Base-Base interactions energy: -146.441 where: short stacking energy: -63.846 Base-Backbone interact. energy: -0.013 local terms energy: -75.796206 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -203.666489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.666489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.666489 (E_RNA) where: Base-Base interactions energy: -126.686 where: short stacking energy: -62.263 Base-Backbone interact. energy: -0.029 local terms energy: -76.951394 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -18.051 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: 126 Temperature: 1.150000 Total energy: -188.583128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.583128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.583128 (E_RNA) where: Base-Base interactions energy: -127.594 where: short stacking energy: -59.501 Base-Backbone interact. energy: 0.255 local terms energy: -61.244067 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -10.681 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -13.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -181.053998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.053998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.053998 (E_RNA) where: Base-Base interactions energy: -125.005 where: short stacking energy: -50.178 Base-Backbone interact. energy: -0.021 local terms energy: -56.027393 where: bonds (distance) C4'-P energy: -7.137 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -11.561 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -10.775 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: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -103.344007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.344007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.344007 (E_RNA) where: Base-Base interactions energy: -41.102 where: short stacking energy: -38.780 Base-Backbone interact. energy: -0.151 local terms energy: -62.091530 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -10.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -104.120748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.120748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.120748 (E_RNA) where: Base-Base interactions energy: -41.150 where: short stacking energy: -41.150 Base-Backbone interact. energy: -0.154 local terms energy: -62.815949 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -99.970572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.970572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.970572 (E_RNA) where: Base-Base interactions energy: -36.546 where: short stacking energy: -36.546 Base-Backbone interact. energy: -0.319 local terms energy: -63.106002 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -6.403 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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -207.435665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.435665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.435665 (E_RNA) where: Base-Base interactions energy: -130.723 where: short stacking energy: -61.081 Base-Backbone interact. energy: -0.051 local terms energy: -76.661569 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -218.714537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.714537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.714537 (E_RNA) where: Base-Base interactions energy: -145.818 where: short stacking energy: -67.327 Base-Backbone interact. energy: -0.110 local terms energy: -72.786744 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -18.381 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: 127 Temperature: 1.000000 Total energy: -214.228299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.228299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.228299 (E_RNA) where: Base-Base interactions energy: -142.388 where: short stacking energy: -65.247 Base-Backbone interact. energy: -0.000 local terms energy: -71.840256 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -4.086 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: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -216.206636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.206636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.206636 (E_RNA) where: Base-Base interactions energy: -140.999 where: short stacking energy: -53.952 Base-Backbone interact. energy: -0.261 local terms energy: -74.946834 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -16.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -196.644741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.644741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.644741 (E_RNA) where: Base-Base interactions energy: -131.233 where: short stacking energy: -60.725 Base-Backbone interact. energy: 1.789 local terms energy: -67.200296 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -188.307037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.307037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.307037 (E_RNA) where: Base-Base interactions energy: -118.462 where: short stacking energy: -46.771 Base-Backbone interact. energy: -0.148 local terms energy: -69.696940 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -12.511 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: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -160.447920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.447920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.447920 (E_RNA) where: Base-Base interactions energy: -90.442 where: short stacking energy: -49.300 Base-Backbone interact. energy: -0.883 local terms energy: -69.122706 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -90.417521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.417521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.417521 (E_RNA) where: Base-Base interactions energy: -34.711 where: short stacking energy: -30.268 Base-Backbone interact. energy: -0.852 local terms energy: -54.854481 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -104.246371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.246371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.246371 (E_RNA) where: Base-Base interactions energy: -46.098 where: short stacking energy: -43.023 Base-Backbone interact. energy: -0.003 local terms energy: -58.145994 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -6.733 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: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -85.178465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.178465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.178465 (E_RNA) where: Base-Base interactions energy: -29.950 where: short stacking energy: -26.728 Base-Backbone interact. energy: -0.217 local terms energy: -55.010722 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -9.688 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: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -230.860052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.860052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.860052 (E_RNA) where: Base-Base interactions energy: -157.256 where: short stacking energy: -64.551 Base-Backbone interact. energy: -0.400 local terms energy: -73.204112 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -203.831593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.831593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.831593 (E_RNA) where: Base-Base interactions energy: -128.982 where: short stacking energy: -57.626 Base-Backbone interact. energy: -0.021 local terms energy: -74.829326 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -16.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -213.070467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.070467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.070467 (E_RNA) where: Base-Base interactions energy: -143.310 where: short stacking energy: -59.018 Base-Backbone interact. energy: -0.048 local terms energy: -69.712058 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -10.534 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: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -203.812835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.812835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.812835 (E_RNA) where: Base-Base interactions energy: -129.751 where: short stacking energy: -62.546 Base-Backbone interact. energy: -0.085 local terms energy: -73.976934 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -204.480206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.480206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.480206 (E_RNA) where: Base-Base interactions energy: -131.180 where: short stacking energy: -63.343 Base-Backbone interact. energy: -0.026 local terms energy: -73.273459 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -201.279761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.279761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.279761 (E_RNA) where: Base-Base interactions energy: -130.490 where: short stacking energy: -60.308 Base-Backbone interact. energy: -0.108 local terms energy: -70.681428 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -161.208736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.208736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.208736 (E_RNA) where: Base-Base interactions energy: -100.294 where: short stacking energy: -50.706 Base-Backbone interact. energy: -0.306 local terms energy: -60.608953 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -11.792 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: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -87.309946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.309946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.309946 (E_RNA) where: Base-Base interactions energy: -30.949 where: short stacking energy: -30.949 Base-Backbone interact. energy: -0.117 local terms energy: -56.244064 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -2.932 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: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -85.728276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.728276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.728276 (E_RNA) where: Base-Base interactions energy: -40.616 where: short stacking energy: -32.264 Base-Backbone interact. energy: -0.303 local terms energy: -44.809223 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -2.150 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -83.349714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.349714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.349714 (E_RNA) where: Base-Base interactions energy: -35.940 where: short stacking energy: -16.462 Base-Backbone interact. energy: 0.267 local terms energy: -47.676600 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -9.716 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: 2.202 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: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -232.988774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.988774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.988774 (E_RNA) where: Base-Base interactions energy: -153.483 where: short stacking energy: -70.023 Base-Backbone interact. energy: -0.044 local terms energy: -79.461855 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -224.724973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.724973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.724973 (E_RNA) where: Base-Base interactions energy: -150.190 where: short stacking energy: -62.385 Base-Backbone interact. energy: -0.158 local terms energy: -74.376080 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -208.172503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.172503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.172503 (E_RNA) where: Base-Base interactions energy: -136.625 where: short stacking energy: -60.361 Base-Backbone interact. energy: -0.001 local terms energy: -71.546389 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -198.780434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.780434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.780434 (E_RNA) where: Base-Base interactions energy: -129.511 where: short stacking energy: -54.784 Base-Backbone interact. energy: -0.040 local terms energy: -69.230214 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -188.918634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.918634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.918634 (E_RNA) where: Base-Base interactions energy: -124.617 where: short stacking energy: -56.043 Base-Backbone interact. energy: -0.050 local terms energy: -64.252068 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -10.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -186.451829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.451829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.451829 (E_RNA) where: Base-Base interactions energy: -126.684 where: short stacking energy: -48.404 Base-Backbone interact. energy: 1.087 local terms energy: -60.854792 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -8.453 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: 129 Temperature: 1.200000 Total energy: -148.843087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.843087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.843087 (E_RNA) where: Base-Base interactions energy: -87.546 where: short stacking energy: -37.946 Base-Backbone interact. energy: -0.107 local terms energy: -61.190295 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -102.191577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.191577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.191577 (E_RNA) where: Base-Base interactions energy: -53.460 where: short stacking energy: -27.850 Base-Backbone interact. energy: -0.642 local terms energy: -48.089292 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: 3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -84.934103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.934103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.934103 (E_RNA) where: Base-Base interactions energy: -37.513 where: short stacking energy: -30.332 Base-Backbone interact. energy: -0.362 local terms energy: -47.059097 where: bonds (distance) C4'-P energy: -8.458 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -95.955336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.955336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.955336 (E_RNA) where: Base-Base interactions energy: -45.399 where: short stacking energy: -44.156 Base-Backbone interact. energy: 0.606 local terms energy: -51.161917 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -11.231 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -8.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -235.708108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.708108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.708108 (E_RNA) where: Base-Base interactions energy: -167.964 where: short stacking energy: -74.993 Base-Backbone interact. energy: -0.125 local terms energy: -67.619346 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -1.561 tors. eta vs tors. theta energy: -20.055 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -215.721145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.721145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.721145 (E_RNA) where: Base-Base interactions energy: -141.472 where: short stacking energy: -52.400 Base-Backbone interact. energy: -0.419 local terms energy: -73.830741 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -211.336107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.336107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.336107 (E_RNA) where: Base-Base interactions energy: -142.789 where: short stacking energy: -70.362 Base-Backbone interact. energy: 0.529 local terms energy: -69.076516 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -195.778010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.778010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.778010 (E_RNA) where: Base-Base interactions energy: -118.086 where: short stacking energy: -55.695 Base-Backbone interact. energy: -0.094 local terms energy: -77.597769 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -12.928 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: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -212.485180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.485180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.485180 (E_RNA) where: Base-Base interactions energy: -145.449 where: short stacking energy: -63.826 Base-Backbone interact. energy: -0.927 local terms energy: -66.108825 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -16.538 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: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -183.389196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.389196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.389196 (E_RNA) where: Base-Base interactions energy: -120.203 where: short stacking energy: -51.555 Base-Backbone interact. energy: -0.049 local terms energy: -63.137248 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -151.412364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.412364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.412364 (E_RNA) where: Base-Base interactions energy: -93.320 where: short stacking energy: -51.455 Base-Backbone interact. energy: -0.030 local terms energy: -58.061969 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -9.586 flat angles C4'-P-C4' energy: -10.189 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -103.290459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.290459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.290459 (E_RNA) where: Base-Base interactions energy: -45.371 where: short stacking energy: -39.296 Base-Backbone interact. energy: -0.079 local terms energy: -57.840081 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -9.766 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -10.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -85.652570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.652570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.652570 (E_RNA) where: Base-Base interactions energy: -38.843 where: short stacking energy: -31.474 Base-Backbone interact. energy: -0.158 local terms energy: -46.650990 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -9.120 flat angles P-C4'-P energy: -8.830 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: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -77.854927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.854927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.854927 (E_RNA) where: Base-Base interactions energy: -29.580 where: short stacking energy: -23.164 Base-Backbone interact. energy: -0.254 local terms energy: -48.020683 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -4.993 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: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -234.199750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.199750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.199750 (E_RNA) where: Base-Base interactions energy: -153.193 where: short stacking energy: -69.903 Base-Backbone interact. energy: -0.081 local terms energy: -80.926426 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -220.542059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.542059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.542059 (E_RNA) where: Base-Base interactions energy: -143.589 where: short stacking energy: -57.949 Base-Backbone interact. energy: -0.066 local terms energy: -76.886402 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -12.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -208.256469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.256469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.256469 (E_RNA) where: Base-Base interactions energy: -135.216 where: short stacking energy: -65.337 Base-Backbone interact. energy: -0.040 local terms energy: -73.000760 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -209.379705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.379705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.379705 (E_RNA) where: Base-Base interactions energy: -137.540 where: short stacking energy: -60.734 Base-Backbone interact. energy: -0.028 local terms energy: -71.812492 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -173.689494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.689494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.689494 (E_RNA) where: Base-Base interactions energy: -113.596 where: short stacking energy: -53.673 Base-Backbone interact. energy: -0.424 local terms energy: -59.669616 where: bonds (distance) C4'-P energy: -8.981 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -14.325 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: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -191.495090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.495090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.495090 (E_RNA) where: Base-Base interactions energy: -123.738 where: short stacking energy: -60.269 Base-Backbone interact. energy: -0.032 local terms energy: -67.724956 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -11.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -151.785170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.785170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.785170 (E_RNA) where: Base-Base interactions energy: -88.159 where: short stacking energy: -41.130 Base-Backbone interact. energy: -0.094 local terms energy: -63.532636 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -11.299 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: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -92.483909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.483909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.483909 (E_RNA) where: Base-Base interactions energy: -60.017 where: short stacking energy: -28.129 Base-Backbone interact. energy: 0.767 local terms energy: -33.234010 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -9.365 flat angles C4'-P-C4' energy: -10.540 flat angles P-C4'-P energy: -1.743 tors. eta vs tors. theta energy: -2.063 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: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -91.073194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.073194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.073194 (E_RNA) where: Base-Base interactions energy: -41.251 where: short stacking energy: -33.172 Base-Backbone interact. energy: -0.511 local terms energy: -49.310715 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -8.034 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: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -92.178769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.178769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.178769 (E_RNA) where: Base-Base interactions energy: -42.793 where: short stacking energy: -34.802 Base-Backbone interact. energy: -0.605 local terms energy: -48.780287 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -9.528 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -4.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -231.531951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.531951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.531951 (E_RNA) where: Base-Base interactions energy: -151.806 where: short stacking energy: -69.834 Base-Backbone interact. energy: -0.098 local terms energy: -79.627775 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -226.925983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.925983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.925983 (E_RNA) where: Base-Base interactions energy: -158.158 where: short stacking energy: -65.580 Base-Backbone interact. energy: -0.529 local terms energy: -68.238746 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -15.365 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: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -227.688582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.688582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.688582 (E_RNA) where: Base-Base interactions energy: -160.033 where: short stacking energy: -78.084 Base-Backbone interact. energy: -0.055 local terms energy: -67.600660 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -21.096 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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -199.470945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.470945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.470945 (E_RNA) where: Base-Base interactions energy: -120.744 where: short stacking energy: -53.415 Base-Backbone interact. energy: 0.425 local terms energy: -79.151368 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -16.762 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: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -196.674163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.674163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.674163 (E_RNA) where: Base-Base interactions energy: -128.151 where: short stacking energy: -60.047 Base-Backbone interact. energy: -0.120 local terms energy: -68.403636 where: bonds (distance) C4'-P energy: -11.447 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -13.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -160.539944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.539944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.539944 (E_RNA) where: Base-Base interactions energy: -101.951 where: short stacking energy: -61.550 Base-Backbone interact. energy: -0.142 local terms energy: -58.447578 where: bonds (distance) C4'-P energy: -6.600 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -12.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -147.432742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.432742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.432742 (E_RNA) where: Base-Base interactions energy: -95.983 where: short stacking energy: -45.813 Base-Backbone interact. energy: 0.841 local terms energy: -52.291041 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -11.206 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -177.969537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.969537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.969537 (E_RNA) where: Base-Base interactions energy: -116.004 where: short stacking energy: -49.574 Base-Backbone interact. energy: 1.924 local terms energy: -63.889239 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -99.056434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.056434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.056434 (E_RNA) where: Base-Base interactions energy: -31.514 where: short stacking energy: -31.514 Base-Backbone interact. energy: -0.006 local terms energy: -67.536225 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -83.368704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.368704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.368704 (E_RNA) where: Base-Base interactions energy: -39.392 where: short stacking energy: -22.324 Base-Backbone interact. energy: 4.565 local terms energy: -48.541938 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: 0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -230.201465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.201465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.201465 (E_RNA) where: Base-Base interactions energy: -156.610 where: short stacking energy: -69.993 Base-Backbone interact. energy: -0.077 local terms energy: -73.514524 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -222.840097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.840097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.840097 (E_RNA) where: Base-Base interactions energy: -142.342 where: short stacking energy: -60.376 Base-Backbone interact. energy: -0.197 local terms energy: -80.300943 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -18.441 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: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -211.301103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.301103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.301103 (E_RNA) where: Base-Base interactions energy: -143.701 where: short stacking energy: -61.705 Base-Backbone interact. energy: -0.108 local terms energy: -67.491331 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -6.915 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: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -200.491176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.491176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.491176 (E_RNA) where: Base-Base interactions energy: -122.516 where: short stacking energy: -59.402 Base-Backbone interact. energy: -1.034 local terms energy: -76.940825 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -17.360 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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -184.770405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.770405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.770405 (E_RNA) where: Base-Base interactions energy: -114.792 where: short stacking energy: -61.951 Base-Backbone interact. energy: 2.017 local terms energy: -71.996132 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -15.670 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: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -160.043744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.043744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.043744 (E_RNA) where: Base-Base interactions energy: -97.679 where: short stacking energy: -54.915 Base-Backbone interact. energy: -0.232 local terms energy: -62.132777 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -13.344 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: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -169.604105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.604105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.604105 (E_RNA) where: Base-Base interactions energy: -108.210 where: short stacking energy: -39.832 Base-Backbone interact. energy: -0.034 local terms energy: -61.360148 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -169.225183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.225183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.225183 (E_RNA) where: Base-Base interactions energy: -110.465 where: short stacking energy: -48.228 Base-Backbone interact. energy: -0.467 local terms energy: -58.294109 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -79.566436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.566436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.566436 (E_RNA) where: Base-Base interactions energy: -28.201 where: short stacking energy: -24.523 Base-Backbone interact. energy: 0.019 local terms energy: -51.384490 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -86.577440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.577440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.577440 (E_RNA) where: Base-Base interactions energy: -32.551 where: short stacking energy: -23.450 Base-Backbone interact. energy: -0.056 local terms energy: -53.970286 where: bonds (distance) C4'-P energy: -10.072 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -5.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -233.353818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.353818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.353818 (E_RNA) where: Base-Base interactions energy: -153.421 where: short stacking energy: -66.371 Base-Backbone interact. energy: -0.795 local terms energy: -79.137787 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -19.041 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: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -221.298783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.298783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.298783 (E_RNA) where: Base-Base interactions energy: -146.076 where: short stacking energy: -60.185 Base-Backbone interact. energy: -0.095 local terms energy: -75.127720 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -16.302 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: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -212.807441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.807441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.807441 (E_RNA) where: Base-Base interactions energy: -140.585 where: short stacking energy: -62.701 Base-Backbone interact. energy: -0.048 local terms energy: -72.174984 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -201.339667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.339667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.339667 (E_RNA) where: Base-Base interactions energy: -126.824 where: short stacking energy: -62.381 Base-Backbone interact. energy: -0.019 local terms energy: -74.496425 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -17.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -192.709270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.709270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.709270 (E_RNA) where: Base-Base interactions energy: -121.349 where: short stacking energy: -58.049 Base-Backbone interact. energy: -0.007 local terms energy: -71.352836 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -11.766 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: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -198.245225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.245225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.245225 (E_RNA) where: Base-Base interactions energy: -131.458 where: short stacking energy: -55.652 Base-Backbone interact. energy: -0.261 local terms energy: -66.526605 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -15.286 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -185.284859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.284859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.284859 (E_RNA) where: Base-Base interactions energy: -118.111 where: short stacking energy: -42.955 Base-Backbone interact. energy: -0.355 local terms energy: -66.818612 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -169.099986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.099986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.099986 (E_RNA) where: Base-Base interactions energy: -106.932 where: short stacking energy: -44.533 Base-Backbone interact. energy: -0.902 local terms energy: -61.265905 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -11.529 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -10.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -79.193604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.193604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.193604 (E_RNA) where: Base-Base interactions energy: -29.239 where: short stacking energy: -24.703 Base-Backbone interact. energy: -0.042 local terms energy: -49.912526 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -7.842 flat angles P-C4'-P energy: -5.002 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: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -80.504884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.504884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.504884 (E_RNA) where: Base-Base interactions energy: -32.699 where: short stacking energy: -28.381 Base-Backbone interact. energy: 0.188 local terms energy: -47.993818 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: 0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -224.069368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.069368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.069368 (E_RNA) where: Base-Base interactions energy: -149.070 where: short stacking energy: -63.485 Base-Backbone interact. energy: -0.360 local terms energy: -74.639390 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -8.271 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: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -230.865918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.865918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.865918 (E_RNA) where: Base-Base interactions energy: -156.937 where: short stacking energy: -66.151 Base-Backbone interact. energy: -0.122 local terms energy: -73.806997 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -215.324004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.324004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.324004 (E_RNA) where: Base-Base interactions energy: -146.932 where: short stacking energy: -63.668 Base-Backbone interact. energy: -0.486 local terms energy: -67.906413 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -2.652 tors. eta vs tors. theta energy: -16.609 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: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -199.023108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.023108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.023108 (E_RNA) where: Base-Base interactions energy: -129.733 where: short stacking energy: -56.688 Base-Backbone interact. energy: -0.671 local terms energy: -68.618725 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -17.322 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: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -196.383454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.383454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.383454 (E_RNA) where: Base-Base interactions energy: -124.913 where: short stacking energy: -59.696 Base-Backbone interact. energy: -0.485 local terms energy: -70.985188 where: bonds (distance) C4'-P energy: -10.934 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -188.191066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.191066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.191066 (E_RNA) where: Base-Base interactions energy: -123.875 where: short stacking energy: -52.961 Base-Backbone interact. energy: -0.477 local terms energy: -63.839537 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -11.979 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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -182.816508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.816508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.816508 (E_RNA) where: Base-Base interactions energy: -109.340 where: short stacking energy: -44.295 Base-Backbone interact. energy: -0.050 local terms energy: -73.426878 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -185.033066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.033066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.033066 (E_RNA) where: Base-Base interactions energy: -131.379 where: short stacking energy: -60.069 Base-Backbone interact. energy: -0.008 local terms energy: -53.646328 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: 2.125 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -82.772716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.772716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.772716 (E_RNA) where: Base-Base interactions energy: -36.459 where: short stacking energy: -24.871 Base-Backbone interact. energy: -0.215 local terms energy: -46.098666 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -8.833 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -90.906628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.906628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.906628 (E_RNA) where: Base-Base interactions energy: -37.277 where: short stacking energy: -37.277 Base-Backbone interact. energy: 1.558 local terms energy: -55.188148 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -10.511 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -9.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -227.381828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.381828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.381828 (E_RNA) where: Base-Base interactions energy: -151.298 where: short stacking energy: -61.924 Base-Backbone interact. energy: -0.024 local terms energy: -76.059312 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -222.999953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.999953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.999953 (E_RNA) where: Base-Base interactions energy: -150.927 where: short stacking energy: -61.582 Base-Backbone interact. energy: -0.056 local terms energy: -72.017199 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -15.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -213.413762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.413762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.413762 (E_RNA) where: Base-Base interactions energy: -149.134 where: short stacking energy: -57.197 Base-Backbone interact. energy: -0.035 local terms energy: -64.244396 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -215.624899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.624899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.624899 (E_RNA) where: Base-Base interactions energy: -139.558 where: short stacking energy: -66.912 Base-Backbone interact. energy: -0.000 local terms energy: -76.066308 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -199.442631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.442631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.442631 (E_RNA) where: Base-Base interactions energy: -124.722 where: short stacking energy: -56.578 Base-Backbone interact. energy: -0.016 local terms energy: -74.704657 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -14.960 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: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -188.381808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.381808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.381808 (E_RNA) where: Base-Base interactions energy: -122.485 where: short stacking energy: -53.752 Base-Backbone interact. energy: -0.039 local terms energy: -65.858138 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -183.148569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.148569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.148569 (E_RNA) where: Base-Base interactions energy: -126.435 where: short stacking energy: -54.299 Base-Backbone interact. energy: 0.178 local terms energy: -56.891655 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -8.041 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: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -183.144708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.144708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.144708 (E_RNA) where: Base-Base interactions energy: -115.828 where: short stacking energy: -49.884 Base-Backbone interact. energy: -0.029 local terms energy: -67.287183 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -10.753 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: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -102.296107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.296107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.296107 (E_RNA) where: Base-Base interactions energy: -45.767 where: short stacking energy: -26.635 Base-Backbone interact. energy: -0.682 local terms energy: -55.846807 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -89.770883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.770883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.770883 (E_RNA) where: Base-Base interactions energy: -33.651 where: short stacking energy: -33.194 Base-Backbone interact. energy: -0.505 local terms energy: -55.614799 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -221.686553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.686553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.686553 (E_RNA) where: Base-Base interactions energy: -149.084 where: short stacking energy: -60.600 Base-Backbone interact. energy: -0.150 local terms energy: -72.452024 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -209.338702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.338702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.338702 (E_RNA) where: Base-Base interactions energy: -140.534 where: short stacking energy: -55.257 Base-Backbone interact. energy: -0.001 local terms energy: -68.803160 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -220.667658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.667658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.667658 (E_RNA) where: Base-Base interactions energy: -149.021 where: short stacking energy: -64.505 Base-Backbone interact. energy: -0.073 local terms energy: -71.572997 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -14.949 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: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -202.448307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.448307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.448307 (E_RNA) where: Base-Base interactions energy: -130.985 where: short stacking energy: -64.590 Base-Backbone interact. energy: -0.100 local terms energy: -71.363168 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -19.380 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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -206.026157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.026157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.026157 (E_RNA) where: Base-Base interactions energy: -137.616 where: short stacking energy: -56.106 Base-Backbone interact. energy: -0.276 local terms energy: -68.134150 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -188.240346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.240346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.240346 (E_RNA) where: Base-Base interactions energy: -120.877 where: short stacking energy: -57.132 Base-Backbone interact. energy: 0.735 local terms energy: -68.098271 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -9.031 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -187.169197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.169197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.169197 (E_RNA) where: Base-Base interactions energy: -119.076 where: short stacking energy: -48.744 Base-Backbone interact. energy: -0.297 local terms energy: -67.796536 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -14.254 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: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -152.179730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.179730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.179730 (E_RNA) where: Base-Base interactions energy: -103.782 where: short stacking energy: -35.855 Base-Backbone interact. energy: -0.470 local terms energy: -47.927734 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -6.453 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: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -111.430123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.430123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.430123 (E_RNA) where: Base-Base interactions energy: -58.554 where: short stacking energy: -32.542 Base-Backbone interact. energy: 0.009 local terms energy: -52.884983 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -88.410329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.410329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.410329 (E_RNA) where: Base-Base interactions energy: -33.368 where: short stacking energy: -33.368 Base-Backbone interact. energy: 0.557 local terms energy: -55.599360 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -229.313957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.313957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.313957 (E_RNA) where: Base-Base interactions energy: -152.969 where: short stacking energy: -59.710 Base-Backbone interact. energy: -0.166 local terms energy: -76.178201 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -11.513 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: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -204.810034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.810034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.810034 (E_RNA) where: Base-Base interactions energy: -138.780 where: short stacking energy: -68.512 Base-Backbone interact. energy: -0.106 local terms energy: -65.923762 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -3.097 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: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -211.056658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.056658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.056658 (E_RNA) where: Base-Base interactions energy: -142.376 where: short stacking energy: -58.254 Base-Backbone interact. energy: -0.217 local terms energy: -68.463276 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -13.592 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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -199.986235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.986235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.986235 (E_RNA) where: Base-Base interactions energy: -128.621 where: short stacking energy: -63.076 Base-Backbone interact. energy: -0.027 local terms energy: -71.338725 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -10.485 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: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -200.039757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.039757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.039757 (E_RNA) where: Base-Base interactions energy: -138.224 where: short stacking energy: -54.440 Base-Backbone interact. energy: -0.030 local terms energy: -61.786107 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -191.400376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.400376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.400376 (E_RNA) where: Base-Base interactions energy: -123.625 where: short stacking energy: -56.825 Base-Backbone interact. energy: -1.113 local terms energy: -66.662755 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -11.622 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: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -157.911086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.911086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.911086 (E_RNA) where: Base-Base interactions energy: -98.715 where: short stacking energy: -47.094 Base-Backbone interact. energy: -0.253 local terms energy: -58.942690 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -9.037 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -160.227820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.227820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.227820 (E_RNA) where: Base-Base interactions energy: -101.594 where: short stacking energy: -43.592 Base-Backbone interact. energy: 0.082 local terms energy: -58.716616 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -83.584463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.584463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.584463 (E_RNA) where: Base-Base interactions energy: -31.777 where: short stacking energy: -31.215 Base-Backbone interact. energy: -1.144 local terms energy: -50.663519 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -3.597 tors. eta vs tors. theta energy: -4.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -77.377298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.377298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.377298 (E_RNA) where: Base-Base interactions energy: -24.827 where: short stacking energy: -23.377 Base-Backbone interact. energy: -0.219 local terms energy: -52.330636 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -9.107 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: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -224.641714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.641714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.641714 (E_RNA) where: Base-Base interactions energy: -145.878 where: short stacking energy: -62.554 Base-Backbone interact. energy: -0.123 local terms energy: -78.640412 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -12.532 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: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -211.535293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.535293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.535293 (E_RNA) where: Base-Base interactions energy: -144.202 where: short stacking energy: -63.493 Base-Backbone interact. energy: -0.108 local terms energy: -67.224942 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -198.845719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.845719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.845719 (E_RNA) where: Base-Base interactions energy: -131.630 where: short stacking energy: -48.621 Base-Backbone interact. energy: -0.221 local terms energy: -66.994731 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -17.646 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: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -211.324947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.324947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.324947 (E_RNA) where: Base-Base interactions energy: -142.561 where: short stacking energy: -61.094 Base-Backbone interact. energy: -0.203 local terms energy: -68.560960 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -14.396 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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -187.202361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.202361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.202361 (E_RNA) where: Base-Base interactions energy: -112.292 where: short stacking energy: -52.400 Base-Backbone interact. energy: -0.121 local terms energy: -74.789394 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -187.927435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.927435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.927435 (E_RNA) where: Base-Base interactions energy: -125.926 where: short stacking energy: -50.024 Base-Backbone interact. energy: -0.619 local terms energy: -61.382141 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -10.688 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: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -135.280210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.280210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.280210 (E_RNA) where: Base-Base interactions energy: -78.422 where: short stacking energy: -25.396 Base-Backbone interact. energy: -0.184 local terms energy: -56.674365 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -5.573 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: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -125.667846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.667846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.667846 (E_RNA) where: Base-Base interactions energy: -84.703 where: short stacking energy: -48.412 Base-Backbone interact. energy: -0.023 local terms energy: -40.941422 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -1.859 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -85.360066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.360066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.360066 (E_RNA) where: Base-Base interactions energy: -39.987 where: short stacking energy: -26.650 Base-Backbone interact. energy: -0.256 local terms energy: -45.117663 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -6.015 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -83.321445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.321445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.321445 (E_RNA) where: Base-Base interactions energy: -31.534 where: short stacking energy: -21.830 Base-Backbone interact. energy: -0.170 local terms energy: -51.617225 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: 0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -222.072769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.072769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.072769 (E_RNA) where: Base-Base interactions energy: -147.067 where: short stacking energy: -65.346 Base-Backbone interact. energy: -0.082 local terms energy: -74.924538 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -18.195 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: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -208.127973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.127973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.127973 (E_RNA) where: Base-Base interactions energy: -138.588 where: short stacking energy: -51.274 Base-Backbone interact. energy: -0.031 local terms energy: -69.509266 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -2.668 tors. eta vs tors. theta energy: -15.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -217.594305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.594305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.594305 (E_RNA) where: Base-Base interactions energy: -154.917 where: short stacking energy: -66.533 Base-Backbone interact. energy: -0.679 local terms energy: -61.997749 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -2.904 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -198.745587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.745587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.745587 (E_RNA) where: Base-Base interactions energy: -130.998 where: short stacking energy: -62.644 Base-Backbone interact. energy: -0.057 local terms energy: -67.691074 where: bonds (distance) C4'-P energy: -9.560 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -9.253 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: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -190.487410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.487410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.487410 (E_RNA) where: Base-Base interactions energy: -125.809 where: short stacking energy: -58.851 Base-Backbone interact. energy: -0.215 local terms energy: -64.463416 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -191.578853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.578853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.578853 (E_RNA) where: Base-Base interactions energy: -119.940 where: short stacking energy: -60.606 Base-Backbone interact. energy: -0.062 local terms energy: -71.577144 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -18.221 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: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -149.981931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.981931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.981931 (E_RNA) where: Base-Base interactions energy: -89.461 where: short stacking energy: -35.320 Base-Backbone interact. energy: -0.088 local terms energy: -60.433684 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -102.897878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.897878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.897878 (E_RNA) where: Base-Base interactions energy: -39.875 where: short stacking energy: -39.788 Base-Backbone interact. energy: -1.306 local terms energy: -61.716090 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -9.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -101.144114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.144114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.144114 (E_RNA) where: Base-Base interactions energy: -34.798 where: short stacking energy: -31.088 Base-Backbone interact. energy: -0.100 local terms energy: -66.245816 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -86.889728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.889728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.889728 (E_RNA) where: Base-Base interactions energy: -31.226 where: short stacking energy: -22.983 Base-Backbone interact. energy: -0.160 local terms energy: -55.503081 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -222.123520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.123520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.123520 (E_RNA) where: Base-Base interactions energy: -145.248 where: short stacking energy: -59.191 Base-Backbone interact. energy: -0.390 local terms energy: -76.485928 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -225.523953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.523953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.523953 (E_RNA) where: Base-Base interactions energy: -152.438 where: short stacking energy: -66.711 Base-Backbone interact. energy: 0.674 local terms energy: -73.759723 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -202.287553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.287553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.287553 (E_RNA) where: Base-Base interactions energy: -140.460 where: short stacking energy: -58.651 Base-Backbone interact. energy: -0.121 local terms energy: -61.706387 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -4.322 tors. eta vs tors. theta energy: -12.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -191.683534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.683534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.683534 (E_RNA) where: Base-Base interactions energy: -128.966 where: short stacking energy: -56.055 Base-Backbone interact. energy: -0.058 local terms energy: -62.659321 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -12.699 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: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -189.752414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.752414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.752414 (E_RNA) where: Base-Base interactions energy: -124.968 where: short stacking energy: -51.353 Base-Backbone interact. energy: 0.414 local terms energy: -65.197885 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -185.924374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.924374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.924374 (E_RNA) where: Base-Base interactions energy: -122.733 where: short stacking energy: -57.282 Base-Backbone interact. energy: -0.185 local terms energy: -63.006492 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -153.160307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.160307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.160307 (E_RNA) where: Base-Base interactions energy: -91.036 where: short stacking energy: -47.578 Base-Backbone interact. energy: -0.764 local terms energy: -61.359820 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -89.011840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.011840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.011840 (E_RNA) where: Base-Base interactions energy: -35.295 where: short stacking energy: -28.740 Base-Backbone interact. energy: -0.334 local terms energy: -53.382732 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -11.779 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -90.174787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.174787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.174787 (E_RNA) where: Base-Base interactions energy: -37.939 where: short stacking energy: -36.857 Base-Backbone interact. energy: -0.106 local terms energy: -52.130051 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -8.691 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -81.307059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.307059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.307059 (E_RNA) where: Base-Base interactions energy: -26.970 where: short stacking energy: -26.970 Base-Backbone interact. energy: -0.093 local terms energy: -54.244435 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -10.646 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -6.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -229.876941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.876941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.876941 (E_RNA) where: Base-Base interactions energy: -158.566 where: short stacking energy: -73.762 Base-Backbone interact. energy: -0.002 local terms energy: -71.308872 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -220.638130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.638130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.638130 (E_RNA) where: Base-Base interactions energy: -146.583 where: short stacking energy: -66.657 Base-Backbone interact. energy: 0.687 local terms energy: -74.741477 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -17.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -198.500747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.500747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.500747 (E_RNA) where: Base-Base interactions energy: -125.282 where: short stacking energy: -52.578 Base-Backbone interact. energy: -0.326 local terms energy: -72.892957 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -14.725 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: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -193.672178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.672178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.672178 (E_RNA) where: Base-Base interactions energy: -132.192 where: short stacking energy: -56.042 Base-Backbone interact. energy: -0.110 local terms energy: -61.370270 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -10.353 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -14.478 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: 142 Temperature: 1.100000 Total energy: -174.810248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.810248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.810248 (E_RNA) where: Base-Base interactions energy: -103.556 where: short stacking energy: -57.349 Base-Backbone interact. energy: -0.149 local terms energy: -71.105961 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -15.830 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: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -165.699255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.699255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.699255 (E_RNA) where: Base-Base interactions energy: -97.725 where: short stacking energy: -55.281 Base-Backbone interact. energy: -0.046 local terms energy: -67.927474 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -11.896 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: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -173.337209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.337209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.337209 (E_RNA) where: Base-Base interactions energy: -116.039 where: short stacking energy: -60.712 Base-Backbone interact. energy: -1.215 local terms energy: -56.083169 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -10.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -90.886889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.886889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.886889 (E_RNA) where: Base-Base interactions energy: -40.652 where: short stacking energy: -13.783 Base-Backbone interact. energy: -0.895 local terms energy: -49.340402 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: 2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -90.381566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.381566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.381566 (E_RNA) where: Base-Base interactions energy: -36.795 where: short stacking energy: -36.435 Base-Backbone interact. energy: 2.434 local terms energy: -56.020300 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -77.055968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.055968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.055968 (E_RNA) where: Base-Base interactions energy: -23.413 where: short stacking energy: -21.621 Base-Backbone interact. energy: -0.326 local terms energy: -53.317332 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -9.752 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -225.998109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.998109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.998109 (E_RNA) where: Base-Base interactions energy: -152.102 where: short stacking energy: -70.549 Base-Backbone interact. energy: -0.009 local terms energy: -73.886426 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -219.234223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.234223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.234223 (E_RNA) where: Base-Base interactions energy: -143.791 where: short stacking energy: -58.212 Base-Backbone interact. energy: -0.098 local terms energy: -75.344689 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -16.548 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: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -198.883274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.883274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.883274 (E_RNA) where: Base-Base interactions energy: -136.375 where: short stacking energy: -56.998 Base-Backbone interact. energy: -0.567 local terms energy: -61.941921 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -10.943 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -189.877596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.877596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.877596 (E_RNA) where: Base-Base interactions energy: -115.273 where: short stacking energy: -63.165 Base-Backbone interact. energy: -0.599 local terms energy: -74.005310 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -194.159487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.159487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.159487 (E_RNA) where: Base-Base interactions energy: -118.490 where: short stacking energy: -48.679 Base-Backbone interact. energy: -0.212 local terms energy: -75.457633 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -179.765949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.765949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.765949 (E_RNA) where: Base-Base interactions energy: -124.230 where: short stacking energy: -55.390 Base-Backbone interact. energy: -0.046 local terms energy: -55.489388 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -10.306 flat angles C4'-P-C4' energy: -11.186 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -13.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -153.207453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.207453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.207453 (E_RNA) where: Base-Base interactions energy: -96.685 where: short stacking energy: -48.170 Base-Backbone interact. energy: -0.199 local terms energy: -56.323833 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -9.525 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -91.730800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.730800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.730800 (E_RNA) where: Base-Base interactions energy: -32.030 where: short stacking energy: -32.030 Base-Backbone interact. energy: -0.004 local terms energy: -59.697423 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -84.207111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.207111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.207111 (E_RNA) where: Base-Base interactions energy: -23.954 where: short stacking energy: -22.898 Base-Backbone interact. energy: -0.283 local terms energy: -59.969560 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -83.647506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.647506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.647506 (E_RNA) where: Base-Base interactions energy: -35.559 where: short stacking energy: -20.768 Base-Backbone interact. energy: -0.070 local terms energy: -48.018696 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -10.569 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -2.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -224.059238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.059238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.059238 (E_RNA) where: Base-Base interactions energy: -149.568 where: short stacking energy: -71.459 Base-Backbone interact. energy: -0.020 local terms energy: -74.471519 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -219.030992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.030992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.030992 (E_RNA) where: Base-Base interactions energy: -139.403 where: short stacking energy: -57.602 Base-Backbone interact. energy: -0.148 local terms energy: -79.480378 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -11.896 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: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -214.776023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.776023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.776023 (E_RNA) where: Base-Base interactions energy: -144.891 where: short stacking energy: -68.384 Base-Backbone interact. energy: -0.108 local terms energy: -69.777120 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -163.754055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.754055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.754055 (E_RNA) where: Base-Base interactions energy: -98.199 where: short stacking energy: -55.452 Base-Backbone interact. energy: 1.158 local terms energy: -66.712823 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -207.873877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.873877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.873877 (E_RNA) where: Base-Base interactions energy: -141.118 where: short stacking energy: -64.561 Base-Backbone interact. energy: -0.058 local terms energy: -66.697986 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: -20.133 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: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -188.018022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.018022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.018022 (E_RNA) where: Base-Base interactions energy: -119.431 where: short stacking energy: -51.787 Base-Backbone interact. energy: -0.090 local terms energy: -68.497586 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -96.329044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.329044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.329044 (E_RNA) where: Base-Base interactions energy: -37.529 where: short stacking energy: -34.877 Base-Backbone interact. energy: -0.058 local terms energy: -58.742490 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -6.711 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: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -147.192767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.192767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.192767 (E_RNA) where: Base-Base interactions energy: -92.282 where: short stacking energy: -40.776 Base-Backbone interact. energy: -0.100 local terms energy: -54.811460 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -10.007 flat angles P-C4'-P energy: -4.027 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: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -97.706234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.706234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.706234 (E_RNA) where: Base-Base interactions energy: -47.916 where: short stacking energy: -45.550 Base-Backbone interact. energy: -0.141 local terms energy: -49.649897 where: bonds (distance) C4'-P energy: -9.796 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -0.808 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -86.381485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.381485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.381485 (E_RNA) where: Base-Base interactions energy: -33.662 where: short stacking energy: -25.518 Base-Backbone interact. energy: -0.565 local terms energy: -52.154457 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -2.711 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: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -227.478277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.478277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.478277 (E_RNA) where: Base-Base interactions energy: -155.764 where: short stacking energy: -69.164 Base-Backbone interact. energy: -0.109 local terms energy: -71.605446 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -18.151 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: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -213.423004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.423004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.423004 (E_RNA) where: Base-Base interactions energy: -145.569 where: short stacking energy: -59.701 Base-Backbone interact. energy: -0.438 local terms energy: -67.415772 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -17.362 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: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -219.047909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.047909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.047909 (E_RNA) where: Base-Base interactions energy: -148.179 where: short stacking energy: -53.336 Base-Backbone interact. energy: -0.100 local terms energy: -70.769419 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -12.807 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: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -211.191348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.191348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.191348 (E_RNA) where: Base-Base interactions energy: -140.854 where: short stacking energy: -60.927 Base-Backbone interact. energy: -0.014 local terms energy: -70.323725 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -193.423165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.423165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.423165 (E_RNA) where: Base-Base interactions energy: -126.845 where: short stacking energy: -54.115 Base-Backbone interact. energy: -1.067 local terms energy: -65.511426 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -12.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -181.718525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.718525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.718525 (E_RNA) where: Base-Base interactions energy: -115.443 where: short stacking energy: -52.920 Base-Backbone interact. energy: -0.401 local terms energy: -65.875266 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -14.291 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: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -93.869958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.869958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.869958 (E_RNA) where: Base-Base interactions energy: -37.291 where: short stacking energy: -37.291 Base-Backbone interact. energy: -0.121 local terms energy: -56.458231 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -6.582 flat angles P-C4'-P energy: -12.963 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: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -184.571438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.571438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.571438 (E_RNA) where: Base-Base interactions energy: -120.662 where: short stacking energy: -40.889 Base-Backbone interact. energy: -0.006 local terms energy: -63.903451 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -87.054773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.054773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.054773 (E_RNA) where: Base-Base interactions energy: -38.295 where: short stacking energy: -25.658 Base-Backbone interact. energy: 0.008 local terms energy: -48.768750 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: 2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -82.371937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.371937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.371937 (E_RNA) where: Base-Base interactions energy: -32.013 where: short stacking energy: -32.013 Base-Backbone interact. energy: -0.241 local terms energy: -50.117442 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -2.973 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: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -232.123295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.123295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.123295 (E_RNA) where: Base-Base interactions energy: -162.971 where: short stacking energy: -58.507 Base-Backbone interact. energy: 0.276 local terms energy: -69.428735 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -11.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -201.496239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.496239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.496239 (E_RNA) where: Base-Base interactions energy: -137.571 where: short stacking energy: -62.640 Base-Backbone interact. energy: -0.132 local terms energy: -63.793181 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -6.645 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: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -190.340767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.340767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.340767 (E_RNA) where: Base-Base interactions energy: -125.745 where: short stacking energy: -60.542 Base-Backbone interact. energy: -0.118 local terms energy: -64.477430 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -8.620 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: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -216.374500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.374500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.374500 (E_RNA) where: Base-Base interactions energy: -141.770 where: short stacking energy: -58.101 Base-Backbone interact. energy: -0.137 local terms energy: -74.467115 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -190.761403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.761403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.761403 (E_RNA) where: Base-Base interactions energy: -124.535 where: short stacking energy: -57.301 Base-Backbone interact. energy: -0.413 local terms energy: -65.813529 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -14.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -184.926561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.926561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.926561 (E_RNA) where: Base-Base interactions energy: -121.145 where: short stacking energy: -54.519 Base-Backbone interact. energy: 0.302 local terms energy: -64.083219 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -11.378 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -172.332596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.332596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.332596 (E_RNA) where: Base-Base interactions energy: -110.034 where: short stacking energy: -38.757 Base-Backbone interact. energy: 0.387 local terms energy: -62.685538 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -12.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -90.486264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.486264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.486264 (E_RNA) where: Base-Base interactions energy: -40.299 where: short stacking energy: -42.399 Base-Backbone interact. energy: -0.007 local terms energy: -50.180972 where: bonds (distance) C4'-P energy: -11.438 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -89.421398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.421398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.421398 (E_RNA) where: Base-Base interactions energy: -32.054 where: short stacking energy: -27.854 Base-Backbone interact. energy: -0.140 local terms energy: -57.227698 where: bonds (distance) C4'-P energy: -10.586 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -10.951 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: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -84.025444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.025444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.025444 (E_RNA) where: Base-Base interactions energy: -32.114 where: short stacking energy: -32.114 Base-Backbone interact. energy: -0.319 local terms energy: -51.592042 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -3.569 tors. eta vs tors. theta energy: -5.312 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: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -232.391766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.391766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.391766 (E_RNA) where: Base-Base interactions energy: -159.374 where: short stacking energy: -74.307 Base-Backbone interact. energy: -0.459 local terms energy: -72.559121 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -207.434932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.434932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.434932 (E_RNA) where: Base-Base interactions energy: -132.055 where: short stacking energy: -61.620 Base-Backbone interact. energy: -0.001 local terms energy: -75.378429 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -202.610545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.610545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.610545 (E_RNA) where: Base-Base interactions energy: -124.297 where: short stacking energy: -62.738 Base-Backbone interact. energy: -0.070 local terms energy: -78.243673 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -219.177807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.177807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.177807 (E_RNA) where: Base-Base interactions energy: -146.376 where: short stacking energy: -58.872 Base-Backbone interact. energy: -0.331 local terms energy: -72.470652 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -19.485 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: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -207.901822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.901822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.901822 (E_RNA) where: Base-Base interactions energy: -136.180 where: short stacking energy: -51.879 Base-Backbone interact. energy: -0.389 local terms energy: -71.333531 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -14.366 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: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -192.635016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.635016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.635016 (E_RNA) where: Base-Base interactions energy: -126.179 where: short stacking energy: -52.769 Base-Backbone interact. energy: -0.263 local terms energy: -66.192739 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -156.635314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.635314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.635314 (E_RNA) where: Base-Base interactions energy: -100.464 where: short stacking energy: -42.177 Base-Backbone interact. energy: -0.187 local terms energy: -55.983791 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -9.138 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: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -103.843238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.843238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.843238 (E_RNA) where: Base-Base interactions energy: -44.268 where: short stacking energy: -44.268 Base-Backbone interact. energy: 0.271 local terms energy: -59.846188 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -88.771340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.771340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.771340 (E_RNA) where: Base-Base interactions energy: -38.261 where: short stacking energy: -38.261 Base-Backbone interact. energy: -0.138 local terms energy: -50.372844 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -6.105 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: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -102.737725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.737725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.737725 (E_RNA) where: Base-Base interactions energy: -55.491 where: short stacking energy: -36.355 Base-Backbone interact. energy: -0.032 local terms energy: -47.214807 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -1.886 tors. eta vs tors. theta energy: -6.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -219.588888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.588888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.588888 (E_RNA) where: Base-Base interactions energy: -153.896 where: short stacking energy: -64.585 Base-Backbone interact. energy: -0.192 local terms energy: -65.501604 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -4.652 tors. eta vs tors. theta energy: -13.428 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: 148 Temperature: 0.950000 Total energy: -205.516865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.516865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.516865 (E_RNA) where: Base-Base interactions energy: -135.839 where: short stacking energy: -63.988 Base-Backbone interact. energy: -0.246 local terms energy: -69.432540 where: bonds (distance) C4'-P energy: -11.438 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -14.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -221.189801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.189801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.189801 (E_RNA) where: Base-Base interactions energy: -147.709 where: short stacking energy: -62.270 Base-Backbone interact. energy: -0.020 local terms energy: -73.460565 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -212.399269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.399269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.399269 (E_RNA) where: Base-Base interactions energy: -143.319 where: short stacking energy: -65.289 Base-Backbone interact. energy: -0.097 local terms energy: -68.982403 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -209.940439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.940439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.940439 (E_RNA) where: Base-Base interactions energy: -141.666 where: short stacking energy: -55.723 Base-Backbone interact. energy: -0.066 local terms energy: -68.208287 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -13.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -195.469324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.469324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.469324 (E_RNA) where: Base-Base interactions energy: -128.060 where: short stacking energy: -54.466 Base-Backbone interact. energy: -0.048 local terms energy: -67.361688 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -15.602 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: 148 Temperature: 1.200000 Total energy: -169.105353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.105353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.105353 (E_RNA) where: Base-Base interactions energy: -111.461 where: short stacking energy: -46.454 Base-Backbone interact. energy: -0.271 local terms energy: -57.373808 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -10.011 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -98.125240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.125240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.125240 (E_RNA) where: Base-Base interactions energy: -47.543 where: short stacking energy: -34.021 Base-Backbone interact. energy: 0.310 local terms energy: -50.892411 where: bonds (distance) C4'-P energy: -7.633 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -86.405858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.405858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.405858 (E_RNA) where: Base-Base interactions energy: -37.684 where: short stacking energy: -22.059 Base-Backbone interact. energy: -0.374 local terms energy: -48.348169 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: 2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -84.093796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.093796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.093796 (E_RNA) where: Base-Base interactions energy: -31.521 where: short stacking energy: -25.829 Base-Backbone interact. energy: 0.452 local terms energy: -53.024682 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -229.008897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.008897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.008897 (E_RNA) where: Base-Base interactions energy: -148.214 where: short stacking energy: -65.828 Base-Backbone interact. energy: -0.640 local terms energy: -80.155048 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -209.544687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.544687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.544687 (E_RNA) where: Base-Base interactions energy: -130.869 where: short stacking energy: -67.272 Base-Backbone interact. energy: -0.477 local terms energy: -78.199173 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -12.492 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: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -200.190499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.190499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.190499 (E_RNA) where: Base-Base interactions energy: -141.273 where: short stacking energy: -60.866 Base-Backbone interact. energy: -0.242 local terms energy: -58.675727 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -205.697556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.697556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.697556 (E_RNA) where: Base-Base interactions energy: -135.294 where: short stacking energy: -56.647 Base-Backbone interact. energy: -0.215 local terms energy: -70.188698 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -196.855443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.855443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.855443 (E_RNA) where: Base-Base interactions energy: -118.628 where: short stacking energy: -63.068 Base-Backbone interact. energy: -0.609 local terms energy: -77.618685 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -14.252 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: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -171.949355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.949355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.949355 (E_RNA) where: Base-Base interactions energy: -113.106 where: short stacking energy: -45.296 Base-Backbone interact. energy: -0.191 local terms energy: -58.652316 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -4.749 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: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -187.181553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.181553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.181553 (E_RNA) where: Base-Base interactions energy: -133.977 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.428 local terms energy: -52.775794 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -3.561 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -88.322488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.322488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.322488 (E_RNA) where: Base-Base interactions energy: -34.568 where: short stacking energy: -24.562 Base-Backbone interact. energy: -0.278 local terms energy: -53.476819 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: 0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -88.127756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.127756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.127756 (E_RNA) where: Base-Base interactions energy: -33.300 where: short stacking energy: -28.781 Base-Backbone interact. energy: -0.156 local terms energy: -54.672398 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -83.679175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.679175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.679175 (E_RNA) where: Base-Base interactions energy: -36.733 where: short stacking energy: -36.733 Base-Backbone interact. energy: -0.420 local terms energy: -46.525927 where: bonds (distance) C4'-P energy: -6.170 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -230.159039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.159039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.159039 (E_RNA) where: Base-Base interactions energy: -152.087 where: short stacking energy: -65.276 Base-Backbone interact. energy: -0.530 local terms energy: -77.542383 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -21.302 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: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -205.413263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.413263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.413263 (E_RNA) where: Base-Base interactions energy: -131.288 where: short stacking energy: -63.207 Base-Backbone interact. energy: -0.002 local terms energy: -74.122866 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -213.486510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.486510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.486510 (E_RNA) where: Base-Base interactions energy: -141.145 where: short stacking energy: -56.359 Base-Backbone interact. energy: -0.669 local terms energy: -71.672300 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -220.072103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.072103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.072103 (E_RNA) where: Base-Base interactions energy: -148.167 where: short stacking energy: -63.409 Base-Backbone interact. energy: -0.059 local terms energy: -71.846123 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -151.224178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.224178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.224178 (E_RNA) where: Base-Base interactions energy: -86.794 where: short stacking energy: -43.238 Base-Backbone interact. energy: 1.551 local terms energy: -65.980948 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -11.783 flat angles P-C4'-P energy: -11.713 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: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -173.309438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.309438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.309438 (E_RNA) where: Base-Base interactions energy: -114.427 where: short stacking energy: -60.480 Base-Backbone interact. energy: -0.006 local terms energy: -58.876360 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -183.741826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.741826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.741826 (E_RNA) where: Base-Base interactions energy: -117.945 where: short stacking energy: -47.714 Base-Backbone interact. energy: 0.946 local terms energy: -66.743257 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -13.608 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: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -86.673740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.673740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.673740 (E_RNA) where: Base-Base interactions energy: -26.190 where: short stacking energy: -23.147 Base-Backbone interact. energy: -0.177 local terms energy: -60.307364 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -98.654453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.654453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.654453 (E_RNA) where: Base-Base interactions energy: -59.190 where: short stacking energy: -31.655 Base-Backbone interact. energy: -0.110 local terms energy: -39.354589 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -2.730 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: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -90.579735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.579735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.579735 (E_RNA) where: Base-Base interactions energy: -44.443 where: short stacking energy: -29.543 Base-Backbone interact. energy: 1.092 local terms energy: -47.229322 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -8.355 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: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -227.693572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.693572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.693572 (E_RNA) where: Base-Base interactions energy: -150.199 where: short stacking energy: -69.432 Base-Backbone interact. energy: -0.128 local terms energy: -77.366646 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -224.175066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.175066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.175066 (E_RNA) where: Base-Base interactions energy: -148.952 where: short stacking energy: -63.380 Base-Backbone interact. energy: -0.094 local terms energy: -75.129049 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -198.552923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.552923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.552923 (E_RNA) where: Base-Base interactions energy: -128.838 where: short stacking energy: -61.703 Base-Backbone interact. energy: -0.314 local terms energy: -69.400827 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -12.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -195.454880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.454880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.454880 (E_RNA) where: Base-Base interactions energy: -124.533 where: short stacking energy: -53.574 Base-Backbone interact. energy: -0.024 local terms energy: -70.898029 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -154.833397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.833397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.833397 (E_RNA) where: Base-Base interactions energy: -88.212 where: short stacking energy: -48.561 Base-Backbone interact. energy: -0.016 local terms energy: -66.605867 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -180.945033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.945033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.945033 (E_RNA) where: Base-Base interactions energy: -121.981 where: short stacking energy: -54.380 Base-Backbone interact. energy: -0.101 local terms energy: -58.862449 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -12.065 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -160.328341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.328341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.328341 (E_RNA) where: Base-Base interactions energy: -99.682 where: short stacking energy: -48.012 Base-Backbone interact. energy: 0.812 local terms energy: -61.458006 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -109.270905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.270905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.270905 (E_RNA) where: Base-Base interactions energy: -60.294 where: short stacking energy: -28.030 Base-Backbone interact. energy: -0.308 local terms energy: -48.669325 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: 0.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -89.905837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.905837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.905837 (E_RNA) where: Base-Base interactions energy: -42.595 where: short stacking energy: -18.900 Base-Backbone interact. energy: 0.198 local terms energy: -47.509122 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -8.557 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: 0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -74.556428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.556428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.556428 (E_RNA) where: Base-Base interactions energy: -22.851 where: short stacking energy: -21.364 Base-Backbone interact. energy: -0.124 local terms energy: -51.581185 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -10.207 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -12.132 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: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -233.845668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.845668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.845668 (E_RNA) where: Base-Base interactions energy: -154.507 where: short stacking energy: -69.654 Base-Backbone interact. energy: 0.126 local terms energy: -79.464937 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -214.609496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.609496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.609496 (E_RNA) where: Base-Base interactions energy: -140.771 where: short stacking energy: -59.562 Base-Backbone interact. energy: -0.618 local terms energy: -73.219975 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -8.978 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: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -200.518930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.518930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.518930 (E_RNA) where: Base-Base interactions energy: -127.155 where: short stacking energy: -60.176 Base-Backbone interact. energy: -0.066 local terms energy: -73.298191 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -9.166 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: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -198.495375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.495375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.495375 (E_RNA) where: Base-Base interactions energy: -130.858 where: short stacking energy: -61.522 Base-Backbone interact. energy: -0.239 local terms energy: -67.397903 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -11.996 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: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -194.909681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.909681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.909681 (E_RNA) where: Base-Base interactions energy: -130.204 where: short stacking energy: -53.716 Base-Backbone interact. energy: -0.233 local terms energy: -64.473274 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -11.203 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: 152 Temperature: 1.150000 Total energy: -142.294214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.294214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.294214 (E_RNA) where: Base-Base interactions energy: -81.008 where: short stacking energy: -42.781 Base-Backbone interact. energy: -0.344 local terms energy: -60.942660 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -7.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -179.386063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.386063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.386063 (E_RNA) where: Base-Base interactions energy: -112.320 where: short stacking energy: -48.079 Base-Backbone interact. energy: -0.094 local terms energy: -66.971270 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -12.188 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: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -99.796523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.796523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.796523 (E_RNA) where: Base-Base interactions energy: -33.601 where: short stacking energy: -33.601 Base-Backbone interact. energy: -0.257 local terms energy: -65.939122 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -8.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -87.868120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.868120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.868120 (E_RNA) where: Base-Base interactions energy: -26.081 where: short stacking energy: -26.081 Base-Backbone interact. energy: -0.227 local terms energy: -61.559832 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -14.593 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: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -97.427908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.427908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.427908 (E_RNA) where: Base-Base interactions energy: -43.170 where: short stacking energy: -27.414 Base-Backbone interact. energy: -0.240 local terms energy: -54.017456 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -9.224 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -219.645281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.645281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.645281 (E_RNA) where: Base-Base interactions energy: -144.032 where: short stacking energy: -58.602 Base-Backbone interact. energy: -0.396 local terms energy: -75.216992 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -215.735470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.735470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.735470 (E_RNA) where: Base-Base interactions energy: -145.915 where: short stacking energy: -60.643 Base-Backbone interact. energy: 0.833 local terms energy: -70.653801 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -196.703288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.703288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.703288 (E_RNA) where: Base-Base interactions energy: -128.072 where: short stacking energy: -56.422 Base-Backbone interact. energy: -0.706 local terms energy: -67.925383 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -11.232 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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -193.578461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.578461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.578461 (E_RNA) where: Base-Base interactions energy: -120.672 where: short stacking energy: -59.499 Base-Backbone interact. energy: -0.242 local terms energy: -72.664211 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -12.075 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: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -189.236969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.236969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.236969 (E_RNA) where: Base-Base interactions energy: -117.933 where: short stacking energy: -47.868 Base-Backbone interact. energy: -0.715 local terms energy: -70.589176 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -12.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -187.972805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.972805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.972805 (E_RNA) where: Base-Base interactions energy: -137.735 where: short stacking energy: -56.658 Base-Backbone interact. energy: -0.376 local terms energy: -49.862117 where: bonds (distance) C4'-P energy: -9.692 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -2.293 tors. eta vs tors. theta energy: -10.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -121.228221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.228221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.228221 (E_RNA) where: Base-Base interactions energy: -58.164 where: short stacking energy: -40.167 Base-Backbone interact. energy: -0.405 local terms energy: -62.660055 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -9.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -91.258893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.258893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.258893 (E_RNA) where: Base-Base interactions energy: -42.930 where: short stacking energy: -24.415 Base-Backbone interact. energy: -0.437 local terms energy: -47.891317 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: 1.284 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: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -97.381871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.381871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.381871 (E_RNA) where: Base-Base interactions energy: -41.476 where: short stacking energy: -32.502 Base-Backbone interact. energy: -0.030 local terms energy: -55.876155 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -10.538 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -78.143001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.143001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.143001 (E_RNA) where: Base-Base interactions energy: -28.137 where: short stacking energy: -13.419 Base-Backbone interact. energy: -0.144 local terms energy: -49.861989 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -10.325 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -223.049330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.049330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.049330 (E_RNA) where: Base-Base interactions energy: -146.340 where: short stacking energy: -62.389 Base-Backbone interact. energy: -0.048 local terms energy: -76.661271 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -16.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -198.627693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.627693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.627693 (E_RNA) where: Base-Base interactions energy: -124.148 where: short stacking energy: -62.528 Base-Backbone interact. energy: -0.156 local terms energy: -74.323614 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -208.577181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.577181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.577181 (E_RNA) where: Base-Base interactions energy: -139.344 where: short stacking energy: -61.743 Base-Backbone interact. energy: -0.017 local terms energy: -69.216261 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -15.251 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: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -192.932987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.932987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.932987 (E_RNA) where: Base-Base interactions energy: -123.638 where: short stacking energy: -56.431 Base-Backbone interact. energy: -0.219 local terms energy: -69.075425 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -203.303580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.303580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.303580 (E_RNA) where: Base-Base interactions energy: -146.728 where: short stacking energy: -61.872 Base-Backbone interact. energy: -0.664 local terms energy: -55.911628 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: -9.683 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: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -168.760485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.760485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.760485 (E_RNA) where: Base-Base interactions energy: -111.755 where: short stacking energy: -45.445 Base-Backbone interact. energy: -0.038 local terms energy: -56.968138 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -6.594 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: 154 Temperature: 1.200000 Total energy: -109.862113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.862113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.862113 (E_RNA) where: Base-Base interactions energy: -44.113 where: short stacking energy: -40.688 Base-Backbone interact. energy: -0.998 local terms energy: -64.750519 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -11.156 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -14.826 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: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -100.249942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.249942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.249942 (E_RNA) where: Base-Base interactions energy: -52.867 where: short stacking energy: -52.867 Base-Backbone interact. energy: -0.101 local terms energy: -47.281916 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -8.548 flat angles P-C4'-P energy: -3.790 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -86.579464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.579464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.579464 (E_RNA) where: Base-Base interactions energy: -31.444 where: short stacking energy: -31.444 Base-Backbone interact. energy: -0.902 local terms energy: -54.233928 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -94.780525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.780525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.780525 (E_RNA) where: Base-Base interactions energy: -50.467 where: short stacking energy: -22.228 Base-Backbone interact. energy: -0.127 local terms energy: -44.186640 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -6.892 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -2.978 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: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -217.709624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.709624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.709624 (E_RNA) where: Base-Base interactions energy: -148.471 where: short stacking energy: -63.474 Base-Backbone interact. energy: -0.180 local terms energy: -69.058315 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -11.064 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: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -207.156432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.156432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.156432 (E_RNA) where: Base-Base interactions energy: -139.298 where: short stacking energy: -56.808 Base-Backbone interact. energy: -0.124 local terms energy: -67.734731 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -4.412 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -206.818965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.818965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.818965 (E_RNA) where: Base-Base interactions energy: -134.531 where: short stacking energy: -56.059 Base-Backbone interact. energy: -0.228 local terms energy: -72.059807 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -5.672 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: 155 Temperature: 1.050000 Total energy: -213.000645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.000645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.000645 (E_RNA) where: Base-Base interactions energy: -148.272 where: short stacking energy: -60.113 Base-Backbone interact. energy: -0.156 local terms energy: -64.572249 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -14.890 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: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -194.003069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.003069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.003069 (E_RNA) where: Base-Base interactions energy: -124.813 where: short stacking energy: -53.895 Base-Backbone interact. energy: -0.016 local terms energy: -69.173669 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -6.532 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: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -182.326654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.326654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.326654 (E_RNA) where: Base-Base interactions energy: -118.033 where: short stacking energy: -45.558 Base-Backbone interact. energy: -0.002 local terms energy: -64.291330 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -9.877 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -103.188417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.188417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.188417 (E_RNA) where: Base-Base interactions energy: -42.276 where: short stacking energy: -29.093 Base-Backbone interact. energy: -1.326 local terms energy: -59.586794 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -94.677405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.677405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.677405 (E_RNA) where: Base-Base interactions energy: -39.064 where: short stacking energy: -39.064 Base-Backbone interact. energy: -0.375 local terms energy: -55.238159 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -1.563 tors. eta vs tors. theta energy: -6.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -84.846948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.846948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.846948 (E_RNA) where: Base-Base interactions energy: -27.906 where: short stacking energy: -27.140 Base-Backbone interact. energy: -0.008 local terms energy: -56.933526 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -7.468 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: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -81.668806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.668806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.668806 (E_RNA) where: Base-Base interactions energy: -42.440 where: short stacking energy: -14.077 Base-Backbone interact. energy: 2.367 local terms energy: -41.595715 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: 3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -227.889184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.889184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.889184 (E_RNA) where: Base-Base interactions energy: -154.080 where: short stacking energy: -60.727 Base-Backbone interact. energy: 0.159 local terms energy: -73.968347 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -17.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -206.773085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.773085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.773085 (E_RNA) where: Base-Base interactions energy: -137.359 where: short stacking energy: -57.671 Base-Backbone interact. energy: -0.026 local terms energy: -69.388645 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -4.080 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -204.972759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.972759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.972759 (E_RNA) where: Base-Base interactions energy: -137.895 where: short stacking energy: -58.081 Base-Backbone interact. energy: -0.205 local terms energy: -66.872633 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -189.747720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.747720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.747720 (E_RNA) where: Base-Base interactions energy: -121.563 where: short stacking energy: -57.173 Base-Backbone interact. energy: -0.134 local terms energy: -68.050590 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -193.930431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.930431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.930431 (E_RNA) where: Base-Base interactions energy: -118.300 where: short stacking energy: -43.198 Base-Backbone interact. energy: -0.124 local terms energy: -75.506153 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -190.466592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.466592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.466592 (E_RNA) where: Base-Base interactions energy: -131.774 where: short stacking energy: -58.719 Base-Backbone interact. energy: 0.213 local terms energy: -58.905370 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: 1.322 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -115.896601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.896601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.896601 (E_RNA) where: Base-Base interactions energy: -61.316 where: short stacking energy: -36.584 Base-Backbone interact. energy: -0.210 local terms energy: -54.370636 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -92.798884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.798884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.798884 (E_RNA) where: Base-Base interactions energy: -42.433 where: short stacking energy: -41.607 Base-Backbone interact. energy: -0.123 local terms energy: -50.242309 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -95.668891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.668891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.668891 (E_RNA) where: Base-Base interactions energy: -44.215 where: short stacking energy: -39.478 Base-Backbone interact. energy: -0.194 local terms energy: -51.259668 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -11.647 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -87.499151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.499151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.499151 (E_RNA) where: Base-Base interactions energy: -31.338 where: short stacking energy: -24.835 Base-Backbone interact. energy: -0.241 local terms energy: -55.920167 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -0.858 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: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -228.438318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.438318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.438318 (E_RNA) where: Base-Base interactions energy: -158.459 where: short stacking energy: -56.708 Base-Backbone interact. energy: -0.826 local terms energy: -69.153426 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -10.721 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -215.913524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.913524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.913524 (E_RNA) where: Base-Base interactions energy: -155.259 where: short stacking energy: -63.006 Base-Backbone interact. energy: 0.157 local terms energy: -60.811492 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -16.925 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: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -215.658925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.658925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.658925 (E_RNA) where: Base-Base interactions energy: -139.358 where: short stacking energy: -64.025 Base-Backbone interact. energy: -0.075 local terms energy: -76.225925 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -18.973 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: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -203.950001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.950001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.950001 (E_RNA) where: Base-Base interactions energy: -136.566 where: short stacking energy: -54.771 Base-Backbone interact. energy: -0.105 local terms energy: -67.278680 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -180.117711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.117711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.117711 (E_RNA) where: Base-Base interactions energy: -120.170 where: short stacking energy: -47.976 Base-Backbone interact. energy: -0.048 local terms energy: -59.899841 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -9.859 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -194.258538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.258538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.258538 (E_RNA) where: Base-Base interactions energy: -125.865 where: short stacking energy: -56.926 Base-Backbone interact. energy: -0.104 local terms energy: -68.289465 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -11.654 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -126.527513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.527513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.527513 (E_RNA) where: Base-Base interactions energy: -66.705 where: short stacking energy: -31.493 Base-Backbone interact. energy: -0.325 local terms energy: -59.497792 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -105.071957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.071957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.071957 (E_RNA) where: Base-Base interactions energy: -47.355 where: short stacking energy: -30.449 Base-Backbone interact. energy: -1.280 local terms energy: -56.437712 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -100.324609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.324609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.324609 (E_RNA) where: Base-Base interactions energy: -41.718 where: short stacking energy: -38.987 Base-Backbone interact. energy: -0.001 local terms energy: -58.605424 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -86.976132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.976132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.976132 (E_RNA) where: Base-Base interactions energy: -36.149 where: short stacking energy: -33.182 Base-Backbone interact. energy: 0.157 local terms energy: -50.984938 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -9.312 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -228.323628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.323628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.323628 (E_RNA) where: Base-Base interactions energy: -153.788 where: short stacking energy: -67.559 Base-Backbone interact. energy: -0.005 local terms energy: -74.530248 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -212.346206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.346206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.346206 (E_RNA) where: Base-Base interactions energy: -140.731 where: short stacking energy: -60.537 Base-Backbone interact. energy: -0.104 local terms energy: -71.511449 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -203.470702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.470702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.470702 (E_RNA) where: Base-Base interactions energy: -134.533 where: short stacking energy: -62.298 Base-Backbone interact. energy: -0.285 local terms energy: -68.652911 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -15.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -213.476850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.476850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.476850 (E_RNA) where: Base-Base interactions energy: -142.614 where: short stacking energy: -67.911 Base-Backbone interact. energy: -0.005 local terms energy: -70.857822 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -20.349 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: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -189.794357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.794357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.794357 (E_RNA) where: Base-Base interactions energy: -115.319 where: short stacking energy: -46.720 Base-Backbone interact. energy: -0.904 local terms energy: -73.571426 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -162.927286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.927286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.927286 (E_RNA) where: Base-Base interactions energy: -107.511 where: short stacking energy: -46.187 Base-Backbone interact. energy: -0.036 local terms energy: -55.380335 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -4.281 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -92.602764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.602764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.602764 (E_RNA) where: Base-Base interactions energy: -45.421 where: short stacking energy: -25.096 Base-Backbone interact. energy: -0.102 local terms energy: -47.080199 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -89.792412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.792412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.792412 (E_RNA) where: Base-Base interactions energy: -41.942 where: short stacking energy: -24.087 Base-Backbone interact. energy: 0.198 local terms energy: -48.049078 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -11.091 flat angles P-C4'-P energy: -9.208 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: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -82.089020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.089020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.089020 (E_RNA) where: Base-Base interactions energy: -31.025 where: short stacking energy: -28.644 Base-Backbone interact. energy: -0.218 local terms energy: -50.845329 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: 0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -84.967796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.967796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.967796 (E_RNA) where: Base-Base interactions energy: -47.691 where: short stacking energy: -30.735 Base-Backbone interact. energy: 1.363 local terms energy: -38.639389 where: bonds (distance) C4'-P energy: -0.730 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -3.698 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -225.222100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.222100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.222100 (E_RNA) where: Base-Base interactions energy: -149.480 where: short stacking energy: -63.102 Base-Backbone interact. energy: -0.100 local terms energy: -75.642636 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -213.697851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.697851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.697851 (E_RNA) where: Base-Base interactions energy: -138.578 where: short stacking energy: -57.919 Base-Backbone interact. energy: -0.256 local terms energy: -74.863818 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -19.905 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: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -211.176923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.176923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.176923 (E_RNA) where: Base-Base interactions energy: -140.531 where: short stacking energy: -59.793 Base-Backbone interact. energy: -0.081 local terms energy: -70.564616 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -210.160077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.160077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.160077 (E_RNA) where: Base-Base interactions energy: -140.491 where: short stacking energy: -60.104 Base-Backbone interact. energy: -0.216 local terms energy: -69.453371 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -187.119558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.119558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.119558 (E_RNA) where: Base-Base interactions energy: -118.776 where: short stacking energy: -45.643 Base-Backbone interact. energy: -0.137 local terms energy: -68.207244 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -103.632124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.632124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.632124 (E_RNA) where: Base-Base interactions energy: -44.497 where: short stacking energy: -41.911 Base-Backbone interact. energy: 1.886 local terms energy: -61.021106 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -9.142 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: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -180.299893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.299893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.299893 (E_RNA) where: Base-Base interactions energy: -117.400 where: short stacking energy: -47.011 Base-Backbone interact. energy: -0.341 local terms energy: -62.558345 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -9.959 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -13.309 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: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -96.147191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.147191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.147191 (E_RNA) where: Base-Base interactions energy: -41.648 where: short stacking energy: -33.649 Base-Backbone interact. energy: -0.138 local terms energy: -54.361133 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -2.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -87.903763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.903763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.903763 (E_RNA) where: Base-Base interactions energy: -36.411 where: short stacking energy: -25.141 Base-Backbone interact. energy: 0.199 local terms energy: -51.692457 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -9.509 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: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -95.004140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.004140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.004140 (E_RNA) where: Base-Base interactions energy: -49.716 where: short stacking energy: -30.915 Base-Backbone interact. energy: -0.021 local terms energy: -45.267061 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -4.744 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: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -230.905918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.905918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.905918 (E_RNA) where: Base-Base interactions energy: -156.153 where: short stacking energy: -73.967 Base-Backbone interact. energy: -0.047 local terms energy: -74.706285 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -8.834 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: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -208.668088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.668088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.668088 (E_RNA) where: Base-Base interactions energy: -139.508 where: short stacking energy: -58.071 Base-Backbone interact. energy: 0.106 local terms energy: -69.266054 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -16.177 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: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -217.862000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.862000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.862000 (E_RNA) where: Base-Base interactions energy: -152.521 where: short stacking energy: -69.115 Base-Backbone interact. energy: -0.017 local terms energy: -65.323997 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -209.075401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.075401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.075401 (E_RNA) where: Base-Base interactions energy: -133.127 where: short stacking energy: -53.508 Base-Backbone interact. energy: -0.228 local terms energy: -75.720376 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -190.095872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.095872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.095872 (E_RNA) where: Base-Base interactions energy: -126.292 where: short stacking energy: -46.318 Base-Backbone interact. energy: 0.447 local terms energy: -64.251432 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -10.676 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -15.166 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: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -112.008514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.008514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.008514 (E_RNA) where: Base-Base interactions energy: -50.638 where: short stacking energy: -34.013 Base-Backbone interact. energy: -0.021 local terms energy: -61.349823 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -176.167489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.167489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.167489 (E_RNA) where: Base-Base interactions energy: -128.750 where: short stacking energy: -45.473 Base-Backbone interact. energy: -0.545 local terms energy: -46.872556 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -8.695 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -4.293 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: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -94.442249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.442249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.442249 (E_RNA) where: Base-Base interactions energy: -42.702 where: short stacking energy: -24.464 Base-Backbone interact. energy: -0.039 local terms energy: -51.700705 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: 1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -110.631306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.631306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.631306 (E_RNA) where: Base-Base interactions energy: -58.367 where: short stacking energy: -27.996 Base-Backbone interact. energy: -0.170 local terms energy: -52.094417 where: bonds (distance) C4'-P energy: -8.591 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -5.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -81.695526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.695526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.695526 (E_RNA) where: Base-Base interactions energy: -27.549 where: short stacking energy: -26.817 Base-Backbone interact. energy: -0.396 local terms energy: -53.750256 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -222.012115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.012115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.012115 (E_RNA) where: Base-Base interactions energy: -152.451 where: short stacking energy: -71.325 Base-Backbone interact. energy: -0.025 local terms energy: -69.536213 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -15.524 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: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -225.193646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.193646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.193646 (E_RNA) where: Base-Base interactions energy: -152.613 where: short stacking energy: -68.572 Base-Backbone interact. energy: -0.153 local terms energy: -72.427901 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -208.003626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.003626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.003626 (E_RNA) where: Base-Base interactions energy: -138.003 where: short stacking energy: -68.466 Base-Backbone interact. energy: -0.030 local terms energy: -69.969708 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -7.040 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: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -211.051468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.051468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.051468 (E_RNA) where: Base-Base interactions energy: -147.538 where: short stacking energy: -58.891 Base-Backbone interact. energy: -0.184 local terms energy: -63.328672 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -199.864551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.864551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.864551 (E_RNA) where: Base-Base interactions energy: -140.463 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.017 local terms energy: -59.384158 where: bonds (distance) C4'-P energy: -10.689 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -12.571 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: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -158.017364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.017364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.017364 (E_RNA) where: Base-Base interactions energy: -92.042 where: short stacking energy: -51.515 Base-Backbone interact. energy: -0.089 local terms energy: -65.886316 where: bonds (distance) C4'-P energy: -11.072 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -95.714631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.714631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.714631 (E_RNA) where: Base-Base interactions energy: -45.747 where: short stacking energy: -28.395 Base-Backbone interact. energy: -0.068 local terms energy: -49.899390 where: bonds (distance) C4'-P energy: -11.046 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -85.862093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.862093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.862093 (E_RNA) where: Base-Base interactions energy: -36.253 where: short stacking energy: -27.414 Base-Backbone interact. energy: 0.063 local terms energy: -49.671334 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -94.099865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.099865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.099865 (E_RNA) where: Base-Base interactions energy: -49.829 where: short stacking energy: -24.207 Base-Backbone interact. energy: -0.156 local terms energy: -44.115346 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: 3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -90.552483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.552483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.552483 (E_RNA) where: Base-Base interactions energy: -39.896 where: short stacking energy: -23.961 Base-Backbone interact. energy: 0.644 local terms energy: -51.300678 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: 2.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -228.205126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.205126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.205126 (E_RNA) where: Base-Base interactions energy: -159.652 where: short stacking energy: -72.470 Base-Backbone interact. energy: -0.370 local terms energy: -68.182811 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -222.741780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.741780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.741780 (E_RNA) where: Base-Base interactions energy: -147.810 where: short stacking energy: -65.694 Base-Backbone interact. energy: -0.010 local terms energy: -74.922423 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -18.480 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: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -214.327476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.327476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.327476 (E_RNA) where: Base-Base interactions energy: -145.877 where: short stacking energy: -59.457 Base-Backbone interact. energy: -0.124 local terms energy: -68.326004 where: bonds (distance) C4'-P energy: -10.263 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -15.307 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: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -198.866009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.866009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.866009 (E_RNA) where: Base-Base interactions energy: -128.517 where: short stacking energy: -56.765 Base-Backbone interact. energy: -0.082 local terms energy: -70.266733 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -195.082989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.082989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.082989 (E_RNA) where: Base-Base interactions energy: -127.586 where: short stacking energy: -56.364 Base-Backbone interact. energy: -0.006 local terms energy: -67.491280 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -170.280595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.280595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.280595 (E_RNA) where: Base-Base interactions energy: -102.077 where: short stacking energy: -46.632 Base-Backbone interact. energy: -0.051 local terms energy: -68.152883 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -92.438251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.438251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.438251 (E_RNA) where: Base-Base interactions energy: -40.452 where: short stacking energy: -38.651 Base-Backbone interact. energy: -0.224 local terms energy: -51.761934 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -8.863 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: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -96.382669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.382669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.382669 (E_RNA) where: Base-Base interactions energy: -38.333 where: short stacking energy: -38.333 Base-Backbone interact. energy: -0.101 local terms energy: -57.948274 where: bonds (distance) C4'-P energy: -9.742 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -82.703906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.703906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.703906 (E_RNA) where: Base-Base interactions energy: -37.610 where: short stacking energy: -32.008 Base-Backbone interact. energy: -0.652 local terms energy: -44.442319 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -9.196 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -7.173 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: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -98.294441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.294441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.294441 (E_RNA) where: Base-Base interactions energy: -46.646 where: short stacking energy: -17.782 Base-Backbone interact. energy: -1.577 local terms energy: -50.071113 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -10.422 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: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -232.521269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.521269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.521269 (E_RNA) where: Base-Base interactions energy: -156.439 where: short stacking energy: -75.765 Base-Backbone interact. energy: -0.011 local terms energy: -76.071466 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -217.860358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.860358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.860358 (E_RNA) where: Base-Base interactions energy: -148.062 where: short stacking energy: -59.536 Base-Backbone interact. energy: -0.089 local terms energy: -69.709214 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -201.196613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.196613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.196613 (E_RNA) where: Base-Base interactions energy: -129.828 where: short stacking energy: -69.752 Base-Backbone interact. energy: -0.233 local terms energy: -71.135760 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -203.102238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.102238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.102238 (E_RNA) where: Base-Base interactions energy: -126.390 where: short stacking energy: -60.519 Base-Backbone interact. energy: -0.072 local terms energy: -76.640287 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -16.566 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: 163 Temperature: 1.100000 Total energy: -192.282819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.282819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.282819 (E_RNA) where: Base-Base interactions energy: -131.552 where: short stacking energy: -62.422 Base-Backbone interact. energy: -0.009 local terms energy: -60.722249 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -10.142 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -154.388719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.388719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.388719 (E_RNA) where: Base-Base interactions energy: -100.448 where: short stacking energy: -57.337 Base-Backbone interact. energy: -0.196 local terms energy: -53.744843 where: bonds (distance) C4'-P energy: -6.381 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -11.176 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -13.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -123.381134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.381134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.381134 (E_RNA) where: Base-Base interactions energy: -73.876 where: short stacking energy: -34.048 Base-Backbone interact. energy: -0.768 local terms energy: -48.736680 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -83.237005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.237005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.237005 (E_RNA) where: Base-Base interactions energy: -31.454 where: short stacking energy: -28.321 Base-Backbone interact. energy: -0.195 local terms energy: -51.587665 where: bonds (distance) C4'-P energy: -8.223 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -88.174224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.174224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.174224 (E_RNA) where: Base-Base interactions energy: -36.253 where: short stacking energy: -36.253 Base-Backbone interact. energy: 0.754 local terms energy: -52.675165 where: bonds (distance) C4'-P energy: -7.076 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -5.787 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: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -88.380636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.380636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.380636 (E_RNA) where: Base-Base interactions energy: -40.963 where: short stacking energy: -34.370 Base-Backbone interact. energy: 0.392 local terms energy: -47.809735 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -2.658 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -224.777506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.777506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.777506 (E_RNA) where: Base-Base interactions energy: -148.194 where: short stacking energy: -63.770 Base-Backbone interact. energy: -0.062 local terms energy: -76.520623 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -213.078410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.078410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.078410 (E_RNA) where: Base-Base interactions energy: -143.650 where: short stacking energy: -61.048 Base-Backbone interact. energy: -0.104 local terms energy: -69.324196 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -15.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -207.283808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.283808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.283808 (E_RNA) where: Base-Base interactions energy: -133.544 where: short stacking energy: -54.643 Base-Backbone interact. energy: -0.007 local terms energy: -73.733605 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -17.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -199.977872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.977872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.977872 (E_RNA) where: Base-Base interactions energy: -137.662 where: short stacking energy: -61.989 Base-Backbone interact. energy: -0.561 local terms energy: -61.755251 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -16.467 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: 164 Temperature: 1.100000 Total energy: -181.799463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.799463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.799463 (E_RNA) where: Base-Base interactions energy: -117.026 where: short stacking energy: -54.352 Base-Backbone interact. energy: -0.508 local terms energy: -64.266316 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -8.932 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -157.414414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.414414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.414414 (E_RNA) where: Base-Base interactions energy: -92.328 where: short stacking energy: -51.268 Base-Backbone interact. energy: -0.005 local terms energy: -65.081439 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -11.257 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -16.221 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: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -105.942840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.942840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.942840 (E_RNA) where: Base-Base interactions energy: -51.474 where: short stacking energy: -44.115 Base-Backbone interact. energy: -0.257 local terms energy: -54.211847 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -10.274 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -9.937 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: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -89.703191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.703191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.703191 (E_RNA) where: Base-Base interactions energy: -36.098 where: short stacking energy: -36.098 Base-Backbone interact. energy: -0.057 local terms energy: -53.547620 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -4.206 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: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -103.884043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.884043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.884043 (E_RNA) where: Base-Base interactions energy: -44.961 where: short stacking energy: -28.323 Base-Backbone interact. energy: 0.433 local terms energy: -59.356118 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -5.414 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -82.150118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.150118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.150118 (E_RNA) where: Base-Base interactions energy: -35.890 where: short stacking energy: -28.407 Base-Backbone interact. energy: -0.156 local terms energy: -46.103503 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -12.086 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -11.239 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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -226.463006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.463006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.463006 (E_RNA) where: Base-Base interactions energy: -143.831 where: short stacking energy: -62.239 Base-Backbone interact. energy: -0.100 local terms energy: -82.532088 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -223.638035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.638035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.638035 (E_RNA) where: Base-Base interactions energy: -152.310 where: short stacking energy: -69.141 Base-Backbone interact. energy: -0.734 local terms energy: -70.593970 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -5.656 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: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -209.637500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.637500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.637500 (E_RNA) where: Base-Base interactions energy: -138.381 where: short stacking energy: -59.795 Base-Backbone interact. energy: -0.280 local terms energy: -70.976025 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -7.603 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: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -202.663640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.663640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.663640 (E_RNA) where: Base-Base interactions energy: -136.187 where: short stacking energy: -59.705 Base-Backbone interact. energy: -0.830 local terms energy: -65.646658 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -196.286279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.286279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.286279 (E_RNA) where: Base-Base interactions energy: -138.150 where: short stacking energy: -60.484 Base-Backbone interact. energy: -0.182 local terms energy: -57.954344 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -9.509 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -16.563 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: 165 Temperature: 1.150000 Total energy: -180.978765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.978765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.978765 (E_RNA) where: Base-Base interactions energy: -112.761 where: short stacking energy: -51.154 Base-Backbone interact. energy: 0.019 local terms energy: -68.236261 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -10.856 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: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -137.769316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.769316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.769316 (E_RNA) where: Base-Base interactions energy: -87.968 where: short stacking energy: -36.691 Base-Backbone interact. energy: -0.086 local terms energy: -49.715653 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -6.756 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -94.040551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.040551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.040551 (E_RNA) where: Base-Base interactions energy: -50.180 where: short stacking energy: -36.412 Base-Backbone interact. energy: -0.115 local terms energy: -43.745201 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -8.058 flat angles C4'-P-C4' energy: -9.262 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -5.659 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: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -92.718434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.718434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.718434 (E_RNA) where: Base-Base interactions energy: -36.914 where: short stacking energy: -31.776 Base-Backbone interact. energy: -0.586 local terms energy: -55.218187 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -80.735565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.735565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.735565 (E_RNA) where: Base-Base interactions energy: -28.488 where: short stacking energy: -28.027 Base-Backbone interact. energy: -0.076 local terms energy: -52.171580 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -1.569 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: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -218.476227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.476227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.476227 (E_RNA) where: Base-Base interactions energy: -148.058 where: short stacking energy: -64.136 Base-Backbone interact. energy: -0.012 local terms energy: -70.406453 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -4.032 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -213.034346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.034346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.034346 (E_RNA) where: Base-Base interactions energy: -142.395 where: short stacking energy: -57.532 Base-Backbone interact. energy: -0.003 local terms energy: -70.635657 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -12.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -202.611185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.611185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.611185 (E_RNA) where: Base-Base interactions energy: -135.987 where: short stacking energy: -47.077 Base-Backbone interact. energy: -0.422 local terms energy: -66.202319 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -12.309 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: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -203.551649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.551649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.551649 (E_RNA) where: Base-Base interactions energy: -132.969 where: short stacking energy: -58.821 Base-Backbone interact. energy: -0.006 local terms energy: -70.576514 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -3.178 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -203.301851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.301851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.301851 (E_RNA) where: Base-Base interactions energy: -137.326 where: short stacking energy: -55.903 Base-Backbone interact. energy: -0.290 local terms energy: -65.686650 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -13.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -165.571980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.571980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.571980 (E_RNA) where: Base-Base interactions energy: -97.805 where: short stacking energy: -43.786 Base-Backbone interact. energy: -0.102 local terms energy: -67.665340 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -143.364941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.364941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.364941 (E_RNA) where: Base-Base interactions energy: -81.282 where: short stacking energy: -40.656 Base-Backbone interact. energy: -0.631 local terms energy: -61.451482 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -8.573 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: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -85.945589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.945589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.945589 (E_RNA) where: Base-Base interactions energy: -37.053 where: short stacking energy: -37.053 Base-Backbone interact. energy: 1.164 local terms energy: -50.055920 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -11.231 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -83.748095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.748095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.748095 (E_RNA) where: Base-Base interactions energy: -27.662 where: short stacking energy: -27.396 Base-Backbone interact. energy: -0.114 local terms energy: -55.972751 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -10.928 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -84.459342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.459342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.459342 (E_RNA) where: Base-Base interactions energy: -34.807 where: short stacking energy: -28.245 Base-Backbone interact. energy: -0.112 local terms energy: -49.540803 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -6.529 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: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -221.689435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.689435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.689435 (E_RNA) where: Base-Base interactions energy: -152.621 where: short stacking energy: -63.045 Base-Backbone interact. energy: -0.075 local terms energy: -68.993189 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -5.296 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -217.765868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.765868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.765868 (E_RNA) where: Base-Base interactions energy: -147.142 where: short stacking energy: -66.056 Base-Backbone interact. energy: -0.048 local terms energy: -70.576506 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -213.391925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.391925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.391925 (E_RNA) where: Base-Base interactions energy: -137.822 where: short stacking energy: -57.230 Base-Backbone interact. energy: -0.196 local terms energy: -75.374016 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -17.464 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: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -213.793127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.793127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.793127 (E_RNA) where: Base-Base interactions energy: -142.238 where: short stacking energy: -63.582 Base-Backbone interact. energy: -0.075 local terms energy: -71.480386 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -199.426542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.426542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.426542 (E_RNA) where: Base-Base interactions energy: -133.259 where: short stacking energy: -51.670 Base-Backbone interact. energy: -0.061 local terms energy: -66.106761 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -169.916543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.916543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.916543 (E_RNA) where: Base-Base interactions energy: -106.510 where: short stacking energy: -61.302 Base-Backbone interact. energy: -0.522 local terms energy: -62.884592 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -8.603 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -10.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -115.329291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.329291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.329291 (E_RNA) where: Base-Base interactions energy: -54.427 where: short stacking energy: -48.184 Base-Backbone interact. energy: -0.174 local terms energy: -60.728229 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -11.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -92.861178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.861178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.861178 (E_RNA) where: Base-Base interactions energy: -37.310 where: short stacking energy: -33.265 Base-Backbone interact. energy: -0.115 local terms energy: -55.436752 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -84.969281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.969281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.969281 (E_RNA) where: Base-Base interactions energy: -38.355 where: short stacking energy: -26.716 Base-Backbone interact. energy: -0.129 local terms energy: -46.485465 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -8.180 flat angles P-C4'-P energy: -7.350 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: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -95.678028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.678028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.678028 (E_RNA) where: Base-Base interactions energy: -50.913 where: short stacking energy: -31.731 Base-Backbone interact. energy: 0.187 local terms energy: -44.951663 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: 4.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -226.768036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.768036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.768036 (E_RNA) where: Base-Base interactions energy: -151.124 where: short stacking energy: -69.578 Base-Backbone interact. energy: -0.186 local terms energy: -75.457598 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -223.734507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.734507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.734507 (E_RNA) where: Base-Base interactions energy: -145.406 where: short stacking energy: -63.333 Base-Backbone interact. energy: -0.232 local terms energy: -78.096366 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -16.545 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: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -215.152381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.152381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.152381 (E_RNA) where: Base-Base interactions energy: -140.160 where: short stacking energy: -57.904 Base-Backbone interact. energy: -0.205 local terms energy: -74.786780 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -210.905665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.905665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.905665 (E_RNA) where: Base-Base interactions energy: -137.078 where: short stacking energy: -58.140 Base-Backbone interact. energy: -0.193 local terms energy: -73.634607 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -14.818 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: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -209.580370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.580370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.580370 (E_RNA) where: Base-Base interactions energy: -146.924 where: short stacking energy: -59.566 Base-Backbone interact. energy: -0.259 local terms energy: -62.397431 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -3.918 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -154.543967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.543967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.543967 (E_RNA) where: Base-Base interactions energy: -88.527 where: short stacking energy: -46.416 Base-Backbone interact. energy: -0.013 local terms energy: -66.003839 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -11.007 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: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -97.978313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.978313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.978313 (E_RNA) where: Base-Base interactions energy: -42.588 where: short stacking energy: -34.236 Base-Backbone interact. energy: -0.047 local terms energy: -55.343630 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -6.780 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: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -123.011424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.011424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.011424 (E_RNA) where: Base-Base interactions energy: -63.341 where: short stacking energy: -41.109 Base-Backbone interact. energy: 2.272 local terms energy: -61.942536 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -11.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -94.381506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.381506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.381506 (E_RNA) where: Base-Base interactions energy: -39.562 where: short stacking energy: -19.326 Base-Backbone interact. energy: -0.139 local terms energy: -54.680477 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -78.840359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.840359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.840359 (E_RNA) where: Base-Base interactions energy: -26.374 where: short stacking energy: -21.766 Base-Backbone interact. energy: -0.302 local terms energy: -52.164744 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -3.229 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: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -219.208991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.208991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.208991 (E_RNA) where: Base-Base interactions energy: -144.349 where: short stacking energy: -65.470 Base-Backbone interact. energy: 0.283 local terms energy: -75.143654 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -6.945 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: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -216.634668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.634668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.634668 (E_RNA) where: Base-Base interactions energy: -140.056 where: short stacking energy: -63.281 Base-Backbone interact. energy: -0.150 local terms energy: -76.428715 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -201.529837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.529837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.529837 (E_RNA) where: Base-Base interactions energy: -136.519 where: short stacking energy: -56.796 Base-Backbone interact. energy: -0.468 local terms energy: -64.543063 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -190.588433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.588433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.588433 (E_RNA) where: Base-Base interactions energy: -116.875 where: short stacking energy: -51.301 Base-Backbone interact. energy: -0.653 local terms energy: -73.059998 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -199.444157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.444157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.444157 (E_RNA) where: Base-Base interactions energy: -129.286 where: short stacking energy: -51.663 Base-Backbone interact. energy: -0.125 local terms energy: -70.032457 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -11.100 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: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -148.287080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.287080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.287080 (E_RNA) where: Base-Base interactions energy: -84.907 where: short stacking energy: -43.677 Base-Backbone interact. energy: -0.003 local terms energy: -63.377562 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -106.090642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.090642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.090642 (E_RNA) where: Base-Base interactions energy: -52.840 where: short stacking energy: -41.496 Base-Backbone interact. energy: -0.157 local terms energy: -53.093418 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -133.098280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.098280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.098280 (E_RNA) where: Base-Base interactions energy: -77.212 where: short stacking energy: -31.830 Base-Backbone interact. energy: -0.085 local terms energy: -55.801671 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -10.039 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -9.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -92.560456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.560456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.560456 (E_RNA) where: Base-Base interactions energy: -34.476 where: short stacking energy: -25.308 Base-Backbone interact. energy: -0.448 local terms energy: -57.636856 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -86.380793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.380793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.380793 (E_RNA) where: Base-Base interactions energy: -28.761 where: short stacking energy: -26.810 Base-Backbone interact. energy: -0.230 local terms energy: -57.389298 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -11.236 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -223.068827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.068827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.068827 (E_RNA) where: Base-Base interactions energy: -157.717 where: short stacking energy: -69.307 Base-Backbone interact. energy: -0.774 local terms energy: -64.577820 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -218.806556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.806556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.806556 (E_RNA) where: Base-Base interactions energy: -142.614 where: short stacking energy: -51.203 Base-Backbone interact. energy: -1.345 local terms energy: -74.848004 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -15.314 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: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -199.499960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.499960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.499960 (E_RNA) where: Base-Base interactions energy: -131.424 where: short stacking energy: -51.870 Base-Backbone interact. energy: -0.069 local terms energy: -68.006976 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -12.310 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -199.450155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.450155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.450155 (E_RNA) where: Base-Base interactions energy: -131.722 where: short stacking energy: -57.969 Base-Backbone interact. energy: -0.585 local terms energy: -67.143316 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -207.425331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.425331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.425331 (E_RNA) where: Base-Base interactions energy: -142.680 where: short stacking energy: -54.059 Base-Backbone interact. energy: -0.358 local terms energy: -64.386485 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -3.727 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -187.144739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.144739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.144739 (E_RNA) where: Base-Base interactions energy: -121.872 where: short stacking energy: -55.731 Base-Backbone interact. energy: -0.296 local terms energy: -64.976319 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -10.134 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -92.756786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.756786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.756786 (E_RNA) where: Base-Base interactions energy: -39.659 where: short stacking energy: -37.791 Base-Backbone interact. energy: -0.107 local terms energy: -52.990215 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -9.889 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -8.243 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: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -102.502203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.502203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.502203 (E_RNA) where: Base-Base interactions energy: -45.731 where: short stacking energy: -39.922 Base-Backbone interact. energy: -0.160 local terms energy: -56.611427 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -81.261424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.261424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.261424 (E_RNA) where: Base-Base interactions energy: -34.562 where: short stacking energy: -34.401 Base-Backbone interact. energy: -0.877 local terms energy: -45.822302 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -8.852 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -4.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -100.117270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.117270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.117270 (E_RNA) where: Base-Base interactions energy: -53.713 where: short stacking energy: -17.604 Base-Backbone interact. energy: -0.958 local terms energy: -45.446367 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -4.081 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: 1.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -221.469847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.469847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.469847 (E_RNA) where: Base-Base interactions energy: -151.216 where: short stacking energy: -65.971 Base-Backbone interact. energy: -0.096 local terms energy: -70.158547 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -225.115343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.115343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.115343 (E_RNA) where: Base-Base interactions energy: -147.699 where: short stacking energy: -57.104 Base-Backbone interact. energy: -0.091 local terms energy: -77.324797 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -9.881 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: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -215.244320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.244320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.244320 (E_RNA) where: Base-Base interactions energy: -146.006 where: short stacking energy: -59.283 Base-Backbone interact. energy: -0.097 local terms energy: -69.141337 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -200.222293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.222293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.222293 (E_RNA) where: Base-Base interactions energy: -128.581 where: short stacking energy: -45.319 Base-Backbone interact. energy: 0.402 local terms energy: -72.042956 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -9.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -197.439131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.439131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.439131 (E_RNA) where: Base-Base interactions energy: -137.942 where: short stacking energy: -59.536 Base-Backbone interact. energy: -0.020 local terms energy: -59.476808 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -14.858 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: 171 Temperature: 1.150000 Total energy: -179.127939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.127939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.127939 (E_RNA) where: Base-Base interactions energy: -120.424 where: short stacking energy: -49.001 Base-Backbone interact. energy: -0.589 local terms energy: -58.115414 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: -9.317 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: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -97.672704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.672704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.672704 (E_RNA) where: Base-Base interactions energy: -44.274 where: short stacking energy: -27.938 Base-Backbone interact. energy: -0.547 local terms energy: -52.851793 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -7.002 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: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -105.029626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.029626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.029626 (E_RNA) where: Base-Base interactions energy: -53.278 where: short stacking energy: -21.402 Base-Backbone interact. energy: -0.412 local terms energy: -51.339327 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -87.968457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.968457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.968457 (E_RNA) where: Base-Base interactions energy: -31.587 where: short stacking energy: -31.587 Base-Backbone interact. energy: -0.035 local terms energy: -56.346274 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -139.117361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.117361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.117361 (E_RNA) where: Base-Base interactions energy: -84.401 where: short stacking energy: -41.348 Base-Backbone interact. energy: -0.010 local terms energy: -54.706564 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -226.702498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.702498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.702498 (E_RNA) where: Base-Base interactions energy: -150.787 where: short stacking energy: -71.881 Base-Backbone interact. energy: -0.022 local terms energy: -75.893075 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -19.870 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: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -217.452258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.452258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.452258 (E_RNA) where: Base-Base interactions energy: -140.711 where: short stacking energy: -58.138 Base-Backbone interact. energy: -0.074 local terms energy: -76.667048 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -17.493 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -209.895694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.895694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.895694 (E_RNA) where: Base-Base interactions energy: -133.266 where: short stacking energy: -65.694 Base-Backbone interact. energy: -0.109 local terms energy: -76.520978 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -163.197820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.197820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.197820 (E_RNA) where: Base-Base interactions energy: -95.138 where: short stacking energy: -46.091 Base-Backbone interact. energy: -0.147 local terms energy: -67.912960 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -11.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -192.805236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.805236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.805236 (E_RNA) where: Base-Base interactions energy: -135.833 where: short stacking energy: -58.273 Base-Backbone interact. energy: -0.109 local terms energy: -56.863170 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -11.244 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -164.425419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.425419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.425419 (E_RNA) where: Base-Base interactions energy: -104.574 where: short stacking energy: -54.542 Base-Backbone interact. energy: -0.476 local terms energy: -59.375939 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -9.680 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: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -100.442973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.442973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.442973 (E_RNA) where: Base-Base interactions energy: -39.651 where: short stacking energy: -29.724 Base-Backbone interact. energy: -0.016 local terms energy: -60.775948 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -5.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -101.094935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.094935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.094935 (E_RNA) where: Base-Base interactions energy: -47.903 where: short stacking energy: -43.443 Base-Backbone interact. energy: -0.121 local terms energy: -53.070546 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -5.255 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: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -83.069915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.069915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.069915 (E_RNA) where: Base-Base interactions energy: -34.292 where: short stacking energy: -30.526 Base-Backbone interact. energy: 2.970 local terms energy: -51.747648 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -76.510864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.510864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.510864 (E_RNA) where: Base-Base interactions energy: -31.236 where: short stacking energy: -23.514 Base-Backbone interact. energy: 0.552 local terms energy: -45.827179 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: 1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -222.037108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.037108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.037108 (E_RNA) where: Base-Base interactions energy: -148.705 where: short stacking energy: -66.389 Base-Backbone interact. energy: -0.359 local terms energy: -72.972803 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -220.165027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.165027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.165027 (E_RNA) where: Base-Base interactions energy: -147.740 where: short stacking energy: -72.761 Base-Backbone interact. energy: 0.603 local terms energy: -73.028048 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -195.003210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.003210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.003210 (E_RNA) where: Base-Base interactions energy: -126.523 where: short stacking energy: -57.955 Base-Backbone interact. energy: 0.890 local terms energy: -69.370813 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -14.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -195.115853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.115853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.115853 (E_RNA) where: Base-Base interactions energy: -126.808 where: short stacking energy: -50.389 Base-Backbone interact. energy: -0.033 local terms energy: -68.273897 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -6.295 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: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -155.245368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.245368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.245368 (E_RNA) where: Base-Base interactions energy: -92.640 where: short stacking energy: -40.155 Base-Backbone interact. energy: -0.013 local terms energy: -62.592867 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -8.360 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: 173 Temperature: 1.150000 Total energy: -152.728616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.728616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.728616 (E_RNA) where: Base-Base interactions energy: -90.607 where: short stacking energy: -49.404 Base-Backbone interact. energy: 0.308 local terms energy: -62.429662 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -11.168 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: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -103.303357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.303357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.303357 (E_RNA) where: Base-Base interactions energy: -58.804 where: short stacking energy: -36.937 Base-Backbone interact. energy: -0.138 local terms energy: -44.361808 where: bonds (distance) C4'-P energy: -9.775 bonds (distance) P-C4' energy: -11.312 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -1.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -85.090876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.090876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.090876 (E_RNA) where: Base-Base interactions energy: -34.394 where: short stacking energy: -25.987 Base-Backbone interact. energy: -0.246 local terms energy: -50.450079 where: bonds (distance) C4'-P energy: -8.054 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -82.077206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.077206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.077206 (E_RNA) where: Base-Base interactions energy: -23.916 where: short stacking energy: -24.079 Base-Backbone interact. energy: -0.271 local terms energy: -57.890081 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -8.079 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: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -78.097691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.097691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.097691 (E_RNA) where: Base-Base interactions energy: -22.410 where: short stacking energy: -19.942 Base-Backbone interact. energy: 2.318 local terms energy: -58.005370 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -224.721576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.721576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.721576 (E_RNA) where: Base-Base interactions energy: -155.911 where: short stacking energy: -59.935 Base-Backbone interact. energy: 0.492 local terms energy: -69.302798 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -221.587057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.587057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.587057 (E_RNA) where: Base-Base interactions energy: -149.256 where: short stacking energy: -61.345 Base-Backbone interact. energy: -0.565 local terms energy: -71.765937 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -15.144 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -216.015368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.015368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.015368 (E_RNA) where: Base-Base interactions energy: -145.489 where: short stacking energy: -58.873 Base-Backbone interact. energy: -0.095 local terms energy: -70.431975 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -191.976318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.976318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.976318 (E_RNA) where: Base-Base interactions energy: -123.729 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.684 local terms energy: -67.563499 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -17.341 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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -160.806345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.806345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.806345 (E_RNA) where: Base-Base interactions energy: -98.436 where: short stacking energy: -44.321 Base-Backbone interact. energy: -0.068 local terms energy: -62.302688 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -8.994 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: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -161.906092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.906092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.906092 (E_RNA) where: Base-Base interactions energy: -103.639 where: short stacking energy: -47.635 Base-Backbone interact. energy: 0.049 local terms energy: -58.315930 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -13.508 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: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -99.625843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.625843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.625843 (E_RNA) where: Base-Base interactions energy: -46.479 where: short stacking energy: -42.428 Base-Backbone interact. energy: -0.174 local terms energy: -52.972736 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -9.498 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: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -88.401199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.401199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.401199 (E_RNA) where: Base-Base interactions energy: -42.053 where: short stacking energy: -37.271 Base-Backbone interact. energy: -0.304 local terms energy: -46.045059 where: bonds (distance) C4'-P energy: -10.813 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -1.909 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -84.018098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.018098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.018098 (E_RNA) where: Base-Base interactions energy: -40.610 where: short stacking energy: -40.610 Base-Backbone interact. energy: -0.202 local terms energy: -43.205884 where: bonds (distance) C4'-P energy: -8.436 bonds (distance) P-C4' energy: -8.437 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -97.418088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.418088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.418088 (E_RNA) where: Base-Base interactions energy: -33.416 where: short stacking energy: -33.416 Base-Backbone interact. energy: -0.029 local terms energy: -63.973858 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -224.957746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.957746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.957746 (E_RNA) where: Base-Base interactions energy: -153.464 where: short stacking energy: -58.996 Base-Backbone interact. energy: -0.592 local terms energy: -70.901851 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -10.286 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: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -226.515641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.515641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.515641 (E_RNA) where: Base-Base interactions energy: -151.457 where: short stacking energy: -68.908 Base-Backbone interact. energy: 1.019 local terms energy: -76.077792 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -197.005698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.005698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.005698 (E_RNA) where: Base-Base interactions energy: -129.828 where: short stacking energy: -55.023 Base-Backbone interact. energy: -0.047 local terms energy: -67.130469 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: -13.173 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: 175 Temperature: 1.050000 Total energy: -189.480056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.480056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.480056 (E_RNA) where: Base-Base interactions energy: -117.874 where: short stacking energy: -54.526 Base-Backbone interact. energy: 0.166 local terms energy: -71.771783 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -185.623063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.623063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.623063 (E_RNA) where: Base-Base interactions energy: -121.561 where: short stacking energy: -53.348 Base-Backbone interact. energy: -0.141 local terms energy: -63.920892 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -1.674 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -138.193862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.193862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.193862 (E_RNA) where: Base-Base interactions energy: -87.134 where: short stacking energy: -48.158 Base-Backbone interact. energy: -0.011 local terms energy: -51.048140 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -8.737 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: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -99.873096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.873096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.873096 (E_RNA) where: Base-Base interactions energy: -39.899 where: short stacking energy: -34.993 Base-Backbone interact. energy: -0.615 local terms energy: -59.359391 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -6.805 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: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -94.539768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.539768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.539768 (E_RNA) where: Base-Base interactions energy: -38.680 where: short stacking energy: -27.539 Base-Backbone interact. energy: -0.069 local terms energy: -55.791074 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -10.288 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -82.889704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.889704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.889704 (E_RNA) where: Base-Base interactions energy: -30.898 where: short stacking energy: -20.855 Base-Backbone interact. energy: -0.200 local terms energy: -51.791781 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -11.752 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -86.483865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.483865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.483865 (E_RNA) where: Base-Base interactions energy: -31.714 where: short stacking energy: -31.714 Base-Backbone interact. energy: -0.128 local terms energy: -54.641240 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -229.942711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.942711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.942711 (E_RNA) where: Base-Base interactions energy: -154.220 where: short stacking energy: -72.955 Base-Backbone interact. energy: -0.824 local terms energy: -74.898752 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -213.307635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.307635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.307635 (E_RNA) where: Base-Base interactions energy: -149.250 where: short stacking energy: -58.551 Base-Backbone interact. energy: -0.372 local terms energy: -63.685351 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -10.984 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -12.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -194.416038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.416038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.416038 (E_RNA) where: Base-Base interactions energy: -128.487 where: short stacking energy: -51.849 Base-Backbone interact. energy: -0.109 local terms energy: -65.820702 where: bonds (distance) C4'-P energy: -9.193 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -16.518 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: 176 Temperature: 1.050000 Total energy: -201.012026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.012026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.012026 (E_RNA) where: Base-Base interactions energy: -131.903 where: short stacking energy: -61.108 Base-Backbone interact. energy: -0.068 local terms energy: -69.041300 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -193.289768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.289768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.289768 (E_RNA) where: Base-Base interactions energy: -122.311 where: short stacking energy: -51.026 Base-Backbone interact. energy: -0.140 local terms energy: -70.838887 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -167.273147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.273147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.273147 (E_RNA) where: Base-Base interactions energy: -108.370 where: short stacking energy: -41.142 Base-Backbone interact. energy: -0.533 local terms energy: -58.369815 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -125.527177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.527177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.527177 (E_RNA) where: Base-Base interactions energy: -77.777 where: short stacking energy: -41.033 Base-Backbone interact. energy: -0.074 local terms energy: -47.676051 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -2.459 tors. eta vs tors. theta energy: -5.530 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: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -103.733379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.733379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.733379 (E_RNA) where: Base-Base interactions energy: -47.350 where: short stacking energy: -46.610 Base-Backbone interact. energy: -0.184 local terms energy: -56.199185 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -9.978 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -88.024285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.024285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.024285 (E_RNA) where: Base-Base interactions energy: -38.936 where: short stacking energy: -22.640 Base-Backbone interact. energy: -0.095 local terms energy: -48.993375 where: bonds (distance) C4'-P energy: -9.970 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -85.483413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.483413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.483413 (E_RNA) where: Base-Base interactions energy: -40.550 where: short stacking energy: -22.834 Base-Backbone interact. energy: -0.064 local terms energy: -44.869717 where: bonds (distance) C4'-P energy: -5.081 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -219.618988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.618988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.618988 (E_RNA) where: Base-Base interactions energy: -150.515 where: short stacking energy: -67.449 Base-Backbone interact. energy: -0.131 local terms energy: -68.972916 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -4.502 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -223.823484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.823484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.823484 (E_RNA) where: Base-Base interactions energy: -158.108 where: short stacking energy: -69.141 Base-Backbone interact. energy: -0.607 local terms energy: -65.109355 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -3.945 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -184.610847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.610847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.610847 (E_RNA) where: Base-Base interactions energy: -111.603 where: short stacking energy: -58.551 Base-Backbone interact. energy: -0.734 local terms energy: -72.274445 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -188.825473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.825473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.825473 (E_RNA) where: Base-Base interactions energy: -118.232 where: short stacking energy: -50.274 Base-Backbone interact. energy: -0.180 local terms energy: -70.413356 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -203.957969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.957969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.957969 (E_RNA) where: Base-Base interactions energy: -135.971 where: short stacking energy: -56.271 Base-Backbone interact. energy: -0.683 local terms energy: -67.304375 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -10.448 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: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -193.694098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.694098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.694098 (E_RNA) where: Base-Base interactions energy: -138.045 where: short stacking energy: -53.094 Base-Backbone interact. energy: -0.014 local terms energy: -55.634651 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -2.117 tors. eta vs tors. theta energy: -12.289 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: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -99.671109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.671109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.671109 (E_RNA) where: Base-Base interactions energy: -45.195 where: short stacking energy: -29.953 Base-Backbone interact. energy: -0.173 local terms energy: -54.304068 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -94.502462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.502462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.502462 (E_RNA) where: Base-Base interactions energy: -36.204 where: short stacking energy: -36.204 Base-Backbone interact. energy: -0.200 local terms energy: -58.098077 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -2.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -90.122927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.122927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.122927 (E_RNA) where: Base-Base interactions energy: -38.363 where: short stacking energy: -29.477 Base-Backbone interact. energy: -0.053 local terms energy: -51.707607 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: 3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -83.139045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.139045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.139045 (E_RNA) where: Base-Base interactions energy: -41.972 where: short stacking energy: -26.561 Base-Backbone interact. energy: -0.019 local terms energy: -41.148235 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -9.308 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -0.969 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: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -217.947146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.947146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.947146 (E_RNA) where: Base-Base interactions energy: -150.182 where: short stacking energy: -57.634 Base-Backbone interact. energy: 0.447 local terms energy: -68.212297 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -11.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -220.701132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.701132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.701132 (E_RNA) where: Base-Base interactions energy: -156.860 where: short stacking energy: -70.181 Base-Backbone interact. energy: -0.124 local terms energy: -63.717721 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -9.580 flat angles P-C4'-P energy: -6.280 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: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -206.377315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.377315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.377315 (E_RNA) where: Base-Base interactions energy: -134.720 where: short stacking energy: -54.483 Base-Backbone interact. energy: -0.085 local terms energy: -71.572143 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -8.666 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: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -182.092985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.092985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.092985 (E_RNA) where: Base-Base interactions energy: -106.864 where: short stacking energy: -62.675 Base-Backbone interact. energy: -0.167 local terms energy: -75.062161 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -14.534 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: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -185.551040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.551040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.551040 (E_RNA) where: Base-Base interactions energy: -119.545 where: short stacking energy: -56.860 Base-Backbone interact. energy: -0.001 local terms energy: -66.004288 where: bonds (distance) C4'-P energy: -10.154 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -13.614 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: 178 Temperature: 1.150000 Total energy: -173.965703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.965703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.965703 (E_RNA) where: Base-Base interactions energy: -107.239 where: short stacking energy: -53.509 Base-Backbone interact. energy: -0.020 local terms energy: -66.706497 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -97.470066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.470066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.470066 (E_RNA) where: Base-Base interactions energy: -52.868 where: short stacking energy: -39.966 Base-Backbone interact. energy: -0.132 local terms energy: -44.469604 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -9.508 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -98.110862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.110862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.110862 (E_RNA) where: Base-Base interactions energy: -39.916 where: short stacking energy: -31.299 Base-Backbone interact. energy: -0.052 local terms energy: -58.141925 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -10.969 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -9.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -137.129395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.129395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.129395 (E_RNA) where: Base-Base interactions energy: -86.379 where: short stacking energy: -33.046 Base-Backbone interact. energy: -0.634 local terms energy: -50.116543 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -9.414 flat angles P-C4'-P energy: -8.636 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: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -86.426433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.426433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.426433 (E_RNA) where: Base-Base interactions energy: -33.840 where: short stacking energy: -27.566 Base-Backbone interact. energy: 0.100 local terms energy: -52.687024 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: 0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -227.201681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.201681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.201681 (E_RNA) where: Base-Base interactions energy: -155.406 where: short stacking energy: -64.602 Base-Backbone interact. energy: -0.142 local terms energy: -71.654005 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -207.377653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.377653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.377653 (E_RNA) where: Base-Base interactions energy: -138.274 where: short stacking energy: -57.318 Base-Backbone interact. energy: -0.592 local terms energy: -68.512170 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -220.980680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.980680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.980680 (E_RNA) where: Base-Base interactions energy: -146.092 where: short stacking energy: -64.905 Base-Backbone interact. energy: -0.619 local terms energy: -74.270012 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -203.230657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.230657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.230657 (E_RNA) where: Base-Base interactions energy: -131.237 where: short stacking energy: -63.080 Base-Backbone interact. energy: -0.528 local terms energy: -71.465300 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -12.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -181.241784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.241784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.241784 (E_RNA) where: Base-Base interactions energy: -111.752 where: short stacking energy: -48.119 Base-Backbone interact. energy: -1.561 local terms energy: -67.929275 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -9.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -179.541126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.541126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.541126 (E_RNA) where: Base-Base interactions energy: -113.729 where: short stacking energy: -67.965 Base-Backbone interact. energy: -0.001 local terms energy: -65.810954 where: bonds (distance) C4'-P energy: -7.606 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -9.174 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: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -99.886805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.886805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.886805 (E_RNA) where: Base-Base interactions energy: -34.185 where: short stacking energy: -30.109 Base-Backbone interact. energy: 2.675 local terms energy: -68.376582 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -142.967472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.967472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.967472 (E_RNA) where: Base-Base interactions energy: -82.117 where: short stacking energy: -31.918 Base-Backbone interact. energy: -0.523 local terms energy: -60.327253 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -86.953127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.953127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.953127 (E_RNA) where: Base-Base interactions energy: -30.178 where: short stacking energy: -28.569 Base-Backbone interact. energy: -0.293 local terms energy: -56.482329 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -5.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -86.377066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.377066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.377066 (E_RNA) where: Base-Base interactions energy: -33.585 where: short stacking energy: -29.895 Base-Backbone interact. energy: 1.679 local terms energy: -54.470601 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -7.955 flat angles P-C4'-P energy: -12.812 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: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -211.441970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.441970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.441970 (E_RNA) where: Base-Base interactions energy: -151.243 where: short stacking energy: -65.013 Base-Backbone interact. energy: -0.089 local terms energy: -60.109307 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -1.467 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -224.854680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.854680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.854680 (E_RNA) where: Base-Base interactions energy: -153.727 where: short stacking energy: -70.803 Base-Backbone interact. energy: -0.076 local terms energy: -71.052219 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -224.533591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.533591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.533591 (E_RNA) where: Base-Base interactions energy: -151.501 where: short stacking energy: -65.024 Base-Backbone interact. energy: -1.029 local terms energy: -72.003840 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -19.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -184.473928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.473928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.473928 (E_RNA) where: Base-Base interactions energy: -129.817 where: short stacking energy: -56.853 Base-Backbone interact. energy: -0.092 local terms energy: -54.565664 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -6.234 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: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -195.577506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.577506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.577506 (E_RNA) where: Base-Base interactions energy: -120.336 where: short stacking energy: -55.313 Base-Backbone interact. energy: -0.268 local terms energy: -74.973787 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -18.386 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: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -177.821854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.821854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.821854 (E_RNA) where: Base-Base interactions energy: -109.191 where: short stacking energy: -61.089 Base-Backbone interact. energy: -0.447 local terms energy: -68.183570 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -124.451543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.451543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.451543 (E_RNA) where: Base-Base interactions energy: -75.454 where: short stacking energy: -38.926 Base-Backbone interact. energy: -0.517 local terms energy: -48.480692 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -8.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -89.495250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.495250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.495250 (E_RNA) where: Base-Base interactions energy: -40.111 where: short stacking energy: -27.956 Base-Backbone interact. energy: -2.053 local terms energy: -47.331107 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -7.405 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: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -90.299832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.299832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.299832 (E_RNA) where: Base-Base interactions energy: -34.751 where: short stacking energy: -31.831 Base-Backbone interact. energy: -0.080 local terms energy: -55.469098 where: bonds (distance) C4'-P energy: -8.814 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -10.637 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: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -84.707871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.707871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.707871 (E_RNA) where: Base-Base interactions energy: -38.514 where: short stacking energy: -27.703 Base-Backbone interact. energy: -0.113 local terms energy: -46.081041 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -5.149 tors. eta vs tors. theta energy: -0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -230.589021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.589021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.589021 (E_RNA) where: Base-Base interactions energy: -152.614 where: short stacking energy: -69.902 Base-Backbone interact. energy: -0.031 local terms energy: -77.943361 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -222.473781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.473781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.473781 (E_RNA) where: Base-Base interactions energy: -150.292 where: short stacking energy: -65.221 Base-Backbone interact. energy: -0.146 local terms energy: -72.034934 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -215.764830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.764830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.764830 (E_RNA) where: Base-Base interactions energy: -153.371 where: short stacking energy: -54.998 Base-Backbone interact. energy: -0.472 local terms energy: -61.922284 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -4.606 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: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -207.229240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.229240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.229240 (E_RNA) where: Base-Base interactions energy: -134.947 where: short stacking energy: -60.108 Base-Backbone interact. energy: -0.099 local terms energy: -72.184111 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -180.701825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.701825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.701825 (E_RNA) where: Base-Base interactions energy: -105.280 where: short stacking energy: -54.004 Base-Backbone interact. energy: -0.650 local terms energy: -74.771179 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -11.634 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: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -165.776553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.776553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.776553 (E_RNA) where: Base-Base interactions energy: -99.118 where: short stacking energy: -53.345 Base-Backbone interact. energy: -0.117 local terms energy: -66.541665 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -9.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -173.947759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.947759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.947759 (E_RNA) where: Base-Base interactions energy: -110.383 where: short stacking energy: -45.029 Base-Backbone interact. energy: -0.153 local terms energy: -63.411506 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -103.489431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.489431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.489431 (E_RNA) where: Base-Base interactions energy: -50.272 where: short stacking energy: -50.272 Base-Backbone interact. energy: -0.234 local terms energy: -52.983334 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -11.289 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -11.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -101.904123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.904123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.904123 (E_RNA) where: Base-Base interactions energy: -41.207 where: short stacking energy: -38.374 Base-Backbone interact. energy: -0.137 local terms energy: -60.560186 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -83.490849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.490849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.490849 (E_RNA) where: Base-Base interactions energy: -32.414 where: short stacking energy: -23.586 Base-Backbone interact. energy: -0.284 local terms energy: -50.792951 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -226.278779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.278779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.278779 (E_RNA) where: Base-Base interactions energy: -152.466 where: short stacking energy: -63.468 Base-Backbone interact. energy: -0.341 local terms energy: -73.471784 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -231.335502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.335502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.335502 (E_RNA) where: Base-Base interactions energy: -153.200 where: short stacking energy: -70.175 Base-Backbone interact. energy: -0.043 local terms energy: -78.092138 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -192.468681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.468681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.468681 (E_RNA) where: Base-Base interactions energy: -131.941 where: short stacking energy: -57.797 Base-Backbone interact. energy: 0.266 local terms energy: -60.793820 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -10.970 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -193.515799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.515799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.515799 (E_RNA) where: Base-Base interactions energy: -130.496 where: short stacking energy: -57.398 Base-Backbone interact. energy: -0.681 local terms energy: -62.339736 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -172.205083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.205083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.205083 (E_RNA) where: Base-Base interactions energy: -101.121 where: short stacking energy: -53.147 Base-Backbone interact. energy: -0.073 local terms energy: -71.011048 where: bonds (distance) C4'-P energy: -9.429 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -176.836458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.836458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.836458 (E_RNA) where: Base-Base interactions energy: -105.676 where: short stacking energy: -61.675 Base-Backbone interact. energy: -0.166 local terms energy: -70.994456 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -176.287949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.287949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.287949 (E_RNA) where: Base-Base interactions energy: -111.816 where: short stacking energy: -42.762 Base-Backbone interact. energy: -0.062 local terms energy: -64.409413 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -8.817 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: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -95.884617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.884617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.884617 (E_RNA) where: Base-Base interactions energy: -38.625 where: short stacking energy: -36.859 Base-Backbone interact. energy: -0.023 local terms energy: -57.237243 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -10.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -97.719950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.719950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.719950 (E_RNA) where: Base-Base interactions energy: -42.745 where: short stacking energy: -26.667 Base-Backbone interact. energy: -0.329 local terms energy: -54.645491 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -82.790816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.790816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.790816 (E_RNA) where: Base-Base interactions energy: -34.654 where: short stacking energy: -34.535 Base-Backbone interact. energy: -0.182 local terms energy: -47.955131 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -230.841954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.841954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.841954 (E_RNA) where: Base-Base interactions energy: -162.897 where: short stacking energy: -65.321 Base-Backbone interact. energy: -0.259 local terms energy: -67.685257 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -202.384987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.384987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.384987 (E_RNA) where: Base-Base interactions energy: -133.372 where: short stacking energy: -62.853 Base-Backbone interact. energy: -0.016 local terms energy: -68.996532 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -14.549 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: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -218.678520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.678520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.678520 (E_RNA) where: Base-Base interactions energy: -149.086 where: short stacking energy: -68.665 Base-Backbone interact. energy: -1.039 local terms energy: -68.552752 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -198.003679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.003679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.003679 (E_RNA) where: Base-Base interactions energy: -133.751 where: short stacking energy: -50.179 Base-Backbone interact. energy: -0.966 local terms energy: -63.286296 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -3.858 tors. eta vs tors. theta energy: -14.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -187.429012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.429012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.429012 (E_RNA) where: Base-Base interactions energy: -117.491 where: short stacking energy: -49.188 Base-Backbone interact. energy: -0.642 local terms energy: -69.295798 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -12.799 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: 183 Temperature: 1.150000 Total energy: -170.411251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.411251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.411251 (E_RNA) where: Base-Base interactions energy: -110.783 where: short stacking energy: -47.544 Base-Backbone interact. energy: -0.109 local terms energy: -59.518580 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -172.407565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.407565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.407565 (E_RNA) where: Base-Base interactions energy: -113.077 where: short stacking energy: -61.828 Base-Backbone interact. energy: -0.006 local terms energy: -59.324123 where: bonds (distance) C4'-P energy: -9.979 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -88.150411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.150411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.150411 (E_RNA) where: Base-Base interactions energy: -44.818 where: short stacking energy: -23.124 Base-Backbone interact. energy: 3.054 local terms energy: -46.386540 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: 0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -82.012914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.012914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.012914 (E_RNA) where: Base-Base interactions energy: -32.690 where: short stacking energy: -32.690 Base-Backbone interact. energy: 1.301 local terms energy: -50.624373 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -11.490 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -78.829562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.829562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.829562 (E_RNA) where: Base-Base interactions energy: -31.932 where: short stacking energy: -31.932 Base-Backbone interact. energy: -0.667 local terms energy: -46.231367 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -5.087 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: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -213.024118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.024118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.024118 (E_RNA) where: Base-Base interactions energy: -153.448 where: short stacking energy: -57.966 Base-Backbone interact. energy: 1.035 local terms energy: -60.611008 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -2.746 tors. eta vs tors. theta energy: -12.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -222.705706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.705706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.705706 (E_RNA) where: Base-Base interactions energy: -158.695 where: short stacking energy: -65.130 Base-Backbone interact. energy: 0.824 local terms energy: -64.835040 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -4.350 tors. eta vs tors. theta energy: -17.658 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -189.785647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.785647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.785647 (E_RNA) where: Base-Base interactions energy: -119.509 where: short stacking energy: -53.372 Base-Backbone interact. energy: -0.563 local terms energy: -69.713275 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -11.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -208.542580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.542580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.542580 (E_RNA) where: Base-Base interactions energy: -129.537 where: short stacking energy: -66.902 Base-Backbone interact. energy: 0.128 local terms energy: -79.133659 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -191.381014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.381014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.381014 (E_RNA) where: Base-Base interactions energy: -125.278 where: short stacking energy: -60.207 Base-Backbone interact. energy: -0.054 local terms energy: -66.048837 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -191.612544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.612544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.612544 (E_RNA) where: Base-Base interactions energy: -124.892 where: short stacking energy: -58.770 Base-Backbone interact. energy: -0.086 local terms energy: -66.634382 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -9.378 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -150.459708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.459708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.459708 (E_RNA) where: Base-Base interactions energy: -89.203 where: short stacking energy: -43.725 Base-Backbone interact. energy: -0.112 local terms energy: -61.144977 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -8.829 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -12.159 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: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -92.863265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.863265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.863265 (E_RNA) where: Base-Base interactions energy: -35.096 where: short stacking energy: -27.930 Base-Backbone interact. energy: -0.095 local terms energy: -57.672091 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -87.080032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.080032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.080032 (E_RNA) where: Base-Base interactions energy: -39.127 where: short stacking energy: -29.373 Base-Backbone interact. energy: 2.184 local terms energy: -50.136268 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: 1.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -80.109033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.109033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.109033 (E_RNA) where: Base-Base interactions energy: -37.614 where: short stacking energy: -31.599 Base-Backbone interact. energy: -0.027 local terms energy: -42.467893 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -5.591 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -220.635266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.635266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.635266 (E_RNA) where: Base-Base interactions energy: -146.138 where: short stacking energy: -65.004 Base-Backbone interact. energy: -1.056 local terms energy: -73.441746 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -222.982548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.982548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.982548 (E_RNA) where: Base-Base interactions energy: -150.295 where: short stacking energy: -65.417 Base-Backbone interact. energy: -0.170 local terms energy: -72.517982 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -211.069015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.069015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.069015 (E_RNA) where: Base-Base interactions energy: -136.276 where: short stacking energy: -64.217 Base-Backbone interact. energy: -0.464 local terms energy: -74.329838 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -187.669711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.669711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.669711 (E_RNA) where: Base-Base interactions energy: -117.877 where: short stacking energy: -49.128 Base-Backbone interact. energy: -0.111 local terms energy: -69.682314 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -12.233 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: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -197.597490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.597490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.597490 (E_RNA) where: Base-Base interactions energy: -126.318 where: short stacking energy: -58.605 Base-Backbone interact. energy: -0.088 local terms energy: -71.190928 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -17.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -165.931397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.931397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.931397 (E_RNA) where: Base-Base interactions energy: -108.417 where: short stacking energy: -41.233 Base-Backbone interact. energy: -0.097 local terms energy: -57.417641 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -9.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -148.232114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.232114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.232114 (E_RNA) where: Base-Base interactions energy: -87.010 where: short stacking energy: -45.517 Base-Backbone interact. energy: -0.186 local terms energy: -61.036869 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -10.148 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -5.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -111.521157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.521157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.521157 (E_RNA) where: Base-Base interactions energy: -52.564 where: short stacking energy: -35.823 Base-Backbone interact. energy: -0.520 local terms energy: -58.436732 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -84.552143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.552143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.552143 (E_RNA) where: Base-Base interactions energy: -28.600 where: short stacking energy: -26.953 Base-Backbone interact. energy: -0.076 local terms energy: -55.876471 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -6.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -81.035517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.035517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.035517 (E_RNA) where: Base-Base interactions energy: -33.178 where: short stacking energy: -27.097 Base-Backbone interact. energy: -0.176 local terms energy: -47.681837 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: 2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -231.750410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.750410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.750410 (E_RNA) where: Base-Base interactions energy: -157.458 where: short stacking energy: -66.410 Base-Backbone interact. energy: -0.916 local terms energy: -73.377209 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -223.798455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.798455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.798455 (E_RNA) where: Base-Base interactions energy: -153.264 where: short stacking energy: -64.611 Base-Backbone interact. energy: -1.639 local terms energy: -68.895644 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -5.163 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: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -224.762604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.762604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.762604 (E_RNA) where: Base-Base interactions energy: -152.110 where: short stacking energy: -68.230 Base-Backbone interact. energy: -0.545 local terms energy: -72.107114 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -2.461 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -197.290446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.290446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.290446 (E_RNA) where: Base-Base interactions energy: -141.010 where: short stacking energy: -61.248 Base-Backbone interact. energy: 1.778 local terms energy: -58.058797 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -3.708 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -210.625265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.625265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.625265 (E_RNA) where: Base-Base interactions energy: -140.161 where: short stacking energy: -58.174 Base-Backbone interact. energy: -0.002 local terms energy: -70.462020 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -172.702701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.702701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.702701 (E_RNA) where: Base-Base interactions energy: -105.571 where: short stacking energy: -49.677 Base-Backbone interact. energy: -0.294 local terms energy: -66.837265 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -160.758511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.758511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.758511 (E_RNA) where: Base-Base interactions energy: -97.411 where: short stacking energy: -50.942 Base-Backbone interact. energy: -0.003 local terms energy: -63.344774 where: bonds (distance) C4'-P energy: -8.858 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -11.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -98.752870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.752870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.752870 (E_RNA) where: Base-Base interactions energy: -44.122 where: short stacking energy: -44.122 Base-Backbone interact. energy: 0.103 local terms energy: -54.734186 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -3.659 tors. eta vs tors. theta energy: -8.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -88.889764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.889764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.889764 (E_RNA) where: Base-Base interactions energy: -37.071 where: short stacking energy: -34.546 Base-Backbone interact. energy: -0.903 local terms energy: -50.915811 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -5.355 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: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -88.660271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.660271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.660271 (E_RNA) where: Base-Base interactions energy: -30.880 where: short stacking energy: -29.685 Base-Backbone interact. energy: -0.222 local terms energy: -57.557902 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -4.437 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: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -219.058991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.058991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.058991 (E_RNA) where: Base-Base interactions energy: -146.852 where: short stacking energy: -67.664 Base-Backbone interact. energy: -0.301 local terms energy: -71.905709 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -21.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -227.149219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.149219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.149219 (E_RNA) where: Base-Base interactions energy: -148.309 where: short stacking energy: -62.203 Base-Backbone interact. energy: -0.625 local terms energy: -78.215850 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -224.375970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.375970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.375970 (E_RNA) where: Base-Base interactions energy: -150.772 where: short stacking energy: -66.665 Base-Backbone interact. energy: -0.311 local terms energy: -73.292048 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -4.303 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -199.244958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.244958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.244958 (E_RNA) where: Base-Base interactions energy: -129.752 where: short stacking energy: -54.928 Base-Backbone interact. energy: -0.080 local terms energy: -69.413714 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -190.073134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.073134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.073134 (E_RNA) where: Base-Base interactions energy: -130.316 where: short stacking energy: -55.042 Base-Backbone interact. energy: -0.065 local terms energy: -59.691982 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -9.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -171.909138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.909138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.909138 (E_RNA) where: Base-Base interactions energy: -99.704 where: short stacking energy: -53.094 Base-Backbone interact. energy: 0.481 local terms energy: -72.686667 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -161.791591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.791591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.791591 (E_RNA) where: Base-Base interactions energy: -107.203 where: short stacking energy: -46.178 Base-Backbone interact. energy: -0.129 local terms energy: -54.459553 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -9.002 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -8.955 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: 187 Temperature: 1.250000 Total energy: -91.751242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.751242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.751242 (E_RNA) where: Base-Base interactions energy: -41.342 where: short stacking energy: -32.022 Base-Backbone interact. energy: -0.132 local terms energy: -50.277066 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -9.782 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: 0.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -99.452445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.452445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.452445 (E_RNA) where: Base-Base interactions energy: -55.994 where: short stacking energy: -33.448 Base-Backbone interact. energy: 1.408 local terms energy: -44.866559 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -6.930 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -1.873 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: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -93.067471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.067471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.067471 (E_RNA) where: Base-Base interactions energy: -33.407 where: short stacking energy: -25.941 Base-Backbone interact. energy: -1.019 local terms energy: -58.641362 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -230.345893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.345893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.345893 (E_RNA) where: Base-Base interactions energy: -154.885 where: short stacking energy: -74.171 Base-Backbone interact. energy: -1.031 local terms energy: -74.429768 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -223.377207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.377207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.377207 (E_RNA) where: Base-Base interactions energy: -150.610 where: short stacking energy: -64.007 Base-Backbone interact. energy: -0.256 local terms energy: -72.510915 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -17.365 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: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -206.178793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.178793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.178793 (E_RNA) where: Base-Base interactions energy: -134.027 where: short stacking energy: -64.172 Base-Backbone interact. energy: -0.131 local terms energy: -72.021288 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -196.092546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.092546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.092546 (E_RNA) where: Base-Base interactions energy: -126.327 where: short stacking energy: -62.434 Base-Backbone interact. energy: -0.012 local terms energy: -69.753944 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -10.476 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -186.987349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.987349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.987349 (E_RNA) where: Base-Base interactions energy: -129.239 where: short stacking energy: -58.658 Base-Backbone interact. energy: -0.817 local terms energy: -56.931742 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -11.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -176.534835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.534835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.534835 (E_RNA) where: Base-Base interactions energy: -118.367 where: short stacking energy: -46.759 Base-Backbone interact. energy: -0.539 local terms energy: -57.629711 where: bonds (distance) C4'-P energy: -7.158 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -10.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -166.656173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.656173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.656173 (E_RNA) where: Base-Base interactions energy: -110.724 where: short stacking energy: -58.544 Base-Backbone interact. energy: 0.236 local terms energy: -56.167880 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -11.775 flat angles C4'-P-C4' energy: -9.640 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -12.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -97.796195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.796195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.796195 (E_RNA) where: Base-Base interactions energy: -43.249 where: short stacking energy: -43.396 Base-Backbone interact. energy: -0.065 local terms energy: -54.482389 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -85.123472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.123472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.123472 (E_RNA) where: Base-Base interactions energy: -33.050 where: short stacking energy: -31.564 Base-Backbone interact. energy: -0.003 local terms energy: -52.070220 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -4.223 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -75.767095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.767095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.767095 (E_RNA) where: Base-Base interactions energy: -32.567 where: short stacking energy: -14.715 Base-Backbone interact. energy: -0.033 local terms energy: -43.166706 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: 2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -227.560630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.560630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.560630 (E_RNA) where: Base-Base interactions energy: -154.912 where: short stacking energy: -70.019 Base-Backbone interact. energy: -0.610 local terms energy: -72.037870 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -19.292 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: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -207.491385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.491385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.491385 (E_RNA) where: Base-Base interactions energy: -136.811 where: short stacking energy: -59.140 Base-Backbone interact. energy: -0.216 local terms energy: -70.464547 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -216.946465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.946465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.946465 (E_RNA) where: Base-Base interactions energy: -148.402 where: short stacking energy: -66.247 Base-Backbone interact. energy: -0.019 local terms energy: -68.524849 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -16.611 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: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -202.883341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.883341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.883341 (E_RNA) where: Base-Base interactions energy: -127.351 where: short stacking energy: -64.042 Base-Backbone interact. energy: -0.001 local terms energy: -75.531609 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -17.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -193.334843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.334843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.334843 (E_RNA) where: Base-Base interactions energy: -127.543 where: short stacking energy: -63.022 Base-Backbone interact. energy: -0.022 local terms energy: -65.770029 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -179.552823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.552823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.552823 (E_RNA) where: Base-Base interactions energy: -117.515 where: short stacking energy: -55.259 Base-Backbone interact. energy: 0.020 local terms energy: -62.057203 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -10.691 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -162.114980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.114980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.114980 (E_RNA) where: Base-Base interactions energy: -100.073 where: short stacking energy: -56.136 Base-Backbone interact. energy: -0.192 local terms energy: -61.850674 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -12.971 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: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -90.038387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.038387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.038387 (E_RNA) where: Base-Base interactions energy: -42.785 where: short stacking energy: -20.362 Base-Backbone interact. energy: -0.115 local terms energy: -47.138406 where: bonds (distance) C4'-P energy: -9.898 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: 1.135 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: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -86.969051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.969051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.969051 (E_RNA) where: Base-Base interactions energy: -30.792 where: short stacking energy: -30.792 Base-Backbone interact. energy: -0.154 local terms energy: -56.022908 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -85.118133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.118133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.118133 (E_RNA) where: Base-Base interactions energy: -48.516 where: short stacking energy: -30.161 Base-Backbone interact. energy: -0.134 local terms energy: -36.468447 where: bonds (distance) C4'-P energy: -8.541 bonds (distance) P-C4' energy: -11.007 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: 2.426 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: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -227.724582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.724582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.724582 (E_RNA) where: Base-Base interactions energy: -153.699 where: short stacking energy: -67.279 Base-Backbone interact. energy: -0.641 local terms energy: -73.384415 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -206.050212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.050212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.050212 (E_RNA) where: Base-Base interactions energy: -132.025 where: short stacking energy: -54.800 Base-Backbone interact. energy: -0.009 local terms energy: -74.015750 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -5.673 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: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -200.676202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.676202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.676202 (E_RNA) where: Base-Base interactions energy: -132.578 where: short stacking energy: -55.992 Base-Backbone interact. energy: -0.056 local terms energy: -68.041912 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -209.175934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.175934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.175934 (E_RNA) where: Base-Base interactions energy: -144.389 where: short stacking energy: -59.341 Base-Backbone interact. energy: -0.131 local terms energy: -64.656024 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -11.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -194.539011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.539011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.539011 (E_RNA) where: Base-Base interactions energy: -124.772 where: short stacking energy: -59.378 Base-Backbone interact. energy: -0.088 local terms energy: -69.679777 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -190.417937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.417937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.417937 (E_RNA) where: Base-Base interactions energy: -133.721 where: short stacking energy: -55.964 Base-Backbone interact. energy: -0.028 local terms energy: -56.668348 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: 0.728 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -173.727852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.727852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.727852 (E_RNA) where: Base-Base interactions energy: -106.626 where: short stacking energy: -49.713 Base-Backbone interact. energy: -0.100 local terms energy: -67.001742 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -11.221 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: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -99.137766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.137766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.137766 (E_RNA) where: Base-Base interactions energy: -43.370 where: short stacking energy: -37.566 Base-Backbone interact. energy: -0.198 local terms energy: -55.570138 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -88.265220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.265220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.265220 (E_RNA) where: Base-Base interactions energy: -42.157 where: short stacking energy: -36.571 Base-Backbone interact. energy: -0.105 local terms energy: -46.003956 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -11.188 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -2.796 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -86.731095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.731095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.731095 (E_RNA) where: Base-Base interactions energy: -33.945 where: short stacking energy: -33.887 Base-Backbone interact. energy: -0.117 local terms energy: -52.668844 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -214.863885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.863885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.863885 (E_RNA) where: Base-Base interactions energy: -144.685 where: short stacking energy: -58.858 Base-Backbone interact. energy: -0.171 local terms energy: -70.007777 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -16.268 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: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -211.753154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.753154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.753154 (E_RNA) where: Base-Base interactions energy: -139.202 where: short stacking energy: -62.561 Base-Backbone interact. energy: -0.782 local terms energy: -71.769394 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -13.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -204.524019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.524019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.524019 (E_RNA) where: Base-Base interactions energy: -134.375 where: short stacking energy: -60.742 Base-Backbone interact. energy: -0.006 local terms energy: -70.143095 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -199.774036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.774036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.774036 (E_RNA) where: Base-Base interactions energy: -140.063 where: short stacking energy: -56.254 Base-Backbone interact. energy: -0.199 local terms energy: -59.511674 where: bonds (distance) C4'-P energy: -8.133 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -214.834894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.834894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.834894 (E_RNA) where: Base-Base interactions energy: -146.429 where: short stacking energy: -57.857 Base-Backbone interact. energy: -0.140 local terms energy: -68.266362 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -16.506 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: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -199.982207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.982207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.982207 (E_RNA) where: Base-Base interactions energy: -130.331 where: short stacking energy: -54.415 Base-Backbone interact. energy: -0.390 local terms energy: -69.261962 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -9.637 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: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -162.386468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.386468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.386468 (E_RNA) where: Base-Base interactions energy: -105.120 where: short stacking energy: -38.940 Base-Backbone interact. energy: 0.439 local terms energy: -57.704515 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -102.686467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.686467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.686467 (E_RNA) where: Base-Base interactions energy: -44.451 where: short stacking energy: -34.846 Base-Backbone interact. energy: -0.038 local terms energy: -58.197733 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -4.109 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -87.268309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.268309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.268309 (E_RNA) where: Base-Base interactions energy: -30.601 where: short stacking energy: -30.601 Base-Backbone interact. energy: -0.004 local terms energy: -56.663838 where: bonds (distance) C4'-P energy: -10.180 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -6.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -77.334308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.334308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.334308 (E_RNA) where: Base-Base interactions energy: -32.554 where: short stacking energy: -27.380 Base-Backbone interact. energy: -0.553 local terms energy: -44.227275 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: 2.949 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -213.936962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.936962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.936962 (E_RNA) where: Base-Base interactions energy: -136.583 where: short stacking energy: -61.272 Base-Backbone interact. energy: -0.218 local terms energy: -77.136011 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -215.889882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.889882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.889882 (E_RNA) where: Base-Base interactions energy: -151.318 where: short stacking energy: -66.061 Base-Backbone interact. energy: -0.026 local terms energy: -64.545447 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -4.801 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: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -193.712776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.712776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.712776 (E_RNA) where: Base-Base interactions energy: -122.200 where: short stacking energy: -55.544 Base-Backbone interact. energy: -0.013 local terms energy: -71.499073 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -191.716533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.716533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.716533 (E_RNA) where: Base-Base interactions energy: -123.204 where: short stacking energy: -61.779 Base-Backbone interact. energy: -0.007 local terms energy: -68.505619 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -203.407153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.407153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.407153 (E_RNA) where: Base-Base interactions energy: -135.143 where: short stacking energy: -60.781 Base-Backbone interact. energy: -0.029 local terms energy: -68.235440 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -192.119157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.119157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.119157 (E_RNA) where: Base-Base interactions energy: -126.390 where: short stacking energy: -52.771 Base-Backbone interact. energy: 0.069 local terms energy: -65.797904 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -94.158375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.158375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.158375 (E_RNA) where: Base-Base interactions energy: -37.776 where: short stacking energy: -37.668 Base-Backbone interact. energy: -0.645 local terms energy: -55.736766 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -139.266760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.266760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.266760 (E_RNA) where: Base-Base interactions energy: -91.315 where: short stacking energy: -39.118 Base-Backbone interact. energy: 0.570 local terms energy: -48.521800 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -4.107 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -98.617854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.617854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.617854 (E_RNA) where: Base-Base interactions energy: -49.640 where: short stacking energy: -34.941 Base-Backbone interact. energy: -0.501 local terms energy: -48.476480 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -10.109 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -101.715178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.715178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.715178 (E_RNA) where: Base-Base interactions energy: -42.907 where: short stacking energy: -40.081 Base-Backbone interact. energy: -0.060 local terms energy: -58.747909 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -210.010888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.010888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.010888 (E_RNA) where: Base-Base interactions energy: -134.694 where: short stacking energy: -57.349 Base-Backbone interact. energy: 0.988 local terms energy: -76.304345 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -218.215820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.215820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.215820 (E_RNA) where: Base-Base interactions energy: -146.501 where: short stacking energy: -56.870 Base-Backbone interact. energy: -0.019 local terms energy: -71.695536 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -206.245727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.245727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.245727 (E_RNA) where: Base-Base interactions energy: -133.104 where: short stacking energy: -52.520 Base-Backbone interact. energy: -0.027 local terms energy: -73.115215 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -205.131443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.131443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.131443 (E_RNA) where: Base-Base interactions energy: -133.332 where: short stacking energy: -57.084 Base-Backbone interact. energy: -0.023 local terms energy: -71.776609 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -193.311694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.311694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.311694 (E_RNA) where: Base-Base interactions energy: -121.775 where: short stacking energy: -56.448 Base-Backbone interact. energy: -0.517 local terms energy: -71.019411 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -10.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -190.319085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.319085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.319085 (E_RNA) where: Base-Base interactions energy: -125.534 where: short stacking energy: -49.877 Base-Backbone interact. energy: -0.092 local terms energy: -64.693084 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -103.355857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.355857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.355857 (E_RNA) where: Base-Base interactions energy: -54.474 where: short stacking energy: -26.631 Base-Backbone interact. energy: 0.508 local terms energy: -49.389884 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -10.813 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -133.470470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.470470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.470470 (E_RNA) where: Base-Base interactions energy: -74.637 where: short stacking energy: -27.111 Base-Backbone interact. energy: -0.721 local terms energy: -58.112624 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -6.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -92.551595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.551595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.551595 (E_RNA) where: Base-Base interactions energy: -35.133 where: short stacking energy: -27.201 Base-Backbone interact. energy: -0.224 local terms energy: -57.194516 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -75.991291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.991291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.991291 (E_RNA) where: Base-Base interactions energy: -23.721 where: short stacking energy: -20.961 Base-Backbone interact. energy: -0.370 local terms energy: -51.900323 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -8.613 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -11.640 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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -216.926601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.926601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.926601 (E_RNA) where: Base-Base interactions energy: -149.021 where: short stacking energy: -61.527 Base-Backbone interact. energy: -0.145 local terms energy: -67.760777 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -202.712838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.712838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.712838 (E_RNA) where: Base-Base interactions energy: -129.447 where: short stacking energy: -57.199 Base-Backbone interact. energy: -0.131 local terms energy: -73.134790 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -15.661 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: 194 Temperature: 1.000000 Total energy: -200.970975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.970975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.970975 (E_RNA) where: Base-Base interactions energy: -131.190 where: short stacking energy: -58.052 Base-Backbone interact. energy: 0.182 local terms energy: -69.963246 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -19.049 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: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -207.236028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.236028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.236028 (E_RNA) where: Base-Base interactions energy: -134.622 where: short stacking energy: -63.978 Base-Backbone interact. energy: -0.049 local terms energy: -72.565271 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -185.660293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.660293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.660293 (E_RNA) where: Base-Base interactions energy: -121.052 where: short stacking energy: -46.755 Base-Backbone interact. energy: -1.401 local terms energy: -63.206485 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -9.636 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: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -198.182395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.182395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.182395 (E_RNA) where: Base-Base interactions energy: -131.616 where: short stacking energy: -53.181 Base-Backbone interact. energy: -0.003 local terms energy: -66.563624 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -12.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -170.359255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.359255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.359255 (E_RNA) where: Base-Base interactions energy: -115.580 where: short stacking energy: -47.893 Base-Backbone interact. energy: -0.202 local terms energy: -54.577215 where: bonds (distance) C4'-P energy: -8.061 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -91.633389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.633389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.633389 (E_RNA) where: Base-Base interactions energy: -47.376 where: short stacking energy: -42.833 Base-Backbone interact. energy: -0.428 local terms energy: -43.829030 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -9.644 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -87.848996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.848996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.848996 (E_RNA) where: Base-Base interactions energy: -54.616 where: short stacking energy: -44.960 Base-Backbone interact. energy: 0.285 local terms energy: -33.518106 where: bonds (distance) C4'-P energy: -6.004 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -3.881 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -5.762 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -78.789947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.789947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.789947 (E_RNA) where: Base-Base interactions energy: -31.800 where: short stacking energy: -31.800 Base-Backbone interact. energy: -0.079 local terms energy: -46.911085 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -10.410 flat angles C4'-P-C4' energy: -8.099 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -229.181615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.181615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.181615 (E_RNA) where: Base-Base interactions energy: -154.743 where: short stacking energy: -70.855 Base-Backbone interact. energy: -0.038 local terms energy: -74.400482 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -19.080 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: 195 Temperature: 0.950000 Total energy: -212.172409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.172409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.172409 (E_RNA) where: Base-Base interactions energy: -137.856 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.611 local terms energy: -73.705180 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -195.291539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.291539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.291539 (E_RNA) where: Base-Base interactions energy: -120.556 where: short stacking energy: -53.901 Base-Backbone interact. energy: -0.014 local terms energy: -74.721768 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -195.279428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.279428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.279428 (E_RNA) where: Base-Base interactions energy: -121.082 where: short stacking energy: -53.916 Base-Backbone interact. energy: -0.336 local terms energy: -73.861214 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -16.630 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: 195 Temperature: 1.100000 Total energy: -201.663748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.663748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.663748 (E_RNA) where: Base-Base interactions energy: -126.678 where: short stacking energy: -60.839 Base-Backbone interact. energy: -0.112 local terms energy: -74.873134 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -17.129 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: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -185.860397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.860397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.860397 (E_RNA) where: Base-Base interactions energy: -126.075 where: short stacking energy: -54.094 Base-Backbone interact. energy: -0.255 local terms energy: -59.530266 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -7.495 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -176.435273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.435273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.435273 (E_RNA) where: Base-Base interactions energy: -99.801 where: short stacking energy: -56.680 Base-Backbone interact. energy: -0.416 local terms energy: -76.218941 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -5.489 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: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -87.019959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.019959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.019959 (E_RNA) where: Base-Base interactions energy: -43.307 where: short stacking energy: -43.307 Base-Backbone interact. energy: -0.346 local terms energy: -43.367131 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -9.148 flat angles P-C4'-P energy: -4.001 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -93.405242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.405242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.405242 (E_RNA) where: Base-Base interactions energy: -38.099 where: short stacking energy: -38.099 Base-Backbone interact. energy: 0.289 local terms energy: -55.595845 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -87.143896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.143896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.143896 (E_RNA) where: Base-Base interactions energy: -39.808 where: short stacking energy: -26.168 Base-Backbone interact. energy: -0.273 local terms energy: -47.063587 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -4.676 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: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -226.810002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.810002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.810002 (E_RNA) where: Base-Base interactions energy: -153.577 where: short stacking energy: -67.957 Base-Backbone interact. energy: -0.051 local terms energy: -73.181207 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -211.166255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.166255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.166255 (E_RNA) where: Base-Base interactions energy: -145.706 where: short stacking energy: -61.159 Base-Backbone interact. energy: -0.044 local terms energy: -65.416367 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -204.236355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.236355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.236355 (E_RNA) where: Base-Base interactions energy: -135.884 where: short stacking energy: -57.716 Base-Backbone interact. energy: -0.205 local terms energy: -68.147134 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -199.749492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.749492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.749492 (E_RNA) where: Base-Base interactions energy: -123.710 where: short stacking energy: -52.271 Base-Backbone interact. energy: -0.010 local terms energy: -76.028752 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -15.422 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -190.151938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.151938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.151938 (E_RNA) where: Base-Base interactions energy: -127.035 where: short stacking energy: -51.680 Base-Backbone interact. energy: -0.303 local terms energy: -62.813414 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -178.524733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.524733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.524733 (E_RNA) where: Base-Base interactions energy: -111.381 where: short stacking energy: -45.448 Base-Backbone interact. energy: -0.310 local terms energy: -66.833969 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -163.882702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.882702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.882702 (E_RNA) where: Base-Base interactions energy: -97.019 where: short stacking energy: -44.745 Base-Backbone interact. energy: -0.242 local terms energy: -66.621752 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -8.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -90.978350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.978350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.978350 (E_RNA) where: Base-Base interactions energy: -34.068 where: short stacking energy: -29.483 Base-Backbone interact. energy: -0.132 local terms energy: -56.777588 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -89.112854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.112854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.112854 (E_RNA) where: Base-Base interactions energy: -40.240 where: short stacking energy: -14.518 Base-Backbone interact. energy: -0.245 local terms energy: -48.627703 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -4.744 tors. eta vs tors. theta energy: 0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -103.515474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.515474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.515474 (E_RNA) where: Base-Base interactions energy: -50.468 where: short stacking energy: -37.264 Base-Backbone interact. energy: 0.285 local terms energy: -53.331987 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -224.776389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.776389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.776389 (E_RNA) where: Base-Base interactions energy: -150.260 where: short stacking energy: -66.544 Base-Backbone interact. energy: -0.448 local terms energy: -74.069021 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -16.103 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: 197 Temperature: 0.950000 Total energy: -205.591787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.591787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.591787 (E_RNA) where: Base-Base interactions energy: -127.515 where: short stacking energy: -60.502 Base-Backbone interact. energy: -0.009 local terms energy: -78.067849 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -11.687 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: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -212.582367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.582367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.582367 (E_RNA) where: Base-Base interactions energy: -146.479 where: short stacking energy: -60.519 Base-Backbone interact. energy: -0.067 local terms energy: -66.036680 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -186.547443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.547443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.547443 (E_RNA) where: Base-Base interactions energy: -114.746 where: short stacking energy: -45.482 Base-Backbone interact. energy: -0.089 local terms energy: -71.712374 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -15.254 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: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -187.172959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.172959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.172959 (E_RNA) where: Base-Base interactions energy: -131.023 where: short stacking energy: -49.308 Base-Backbone interact. energy: -1.092 local terms energy: -55.057890 where: bonds (distance) C4'-P energy: -10.130 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -172.668364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.668364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.668364 (E_RNA) where: Base-Base interactions energy: -113.176 where: short stacking energy: -55.792 Base-Backbone interact. energy: -0.680 local terms energy: -58.812225 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -11.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -173.637020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.637020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.637020 (E_RNA) where: Base-Base interactions energy: -107.659 where: short stacking energy: -46.932 Base-Backbone interact. energy: -0.101 local terms energy: -65.877299 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -12.620 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: 197 Temperature: 1.250000 Total energy: -108.461525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.461525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.461525 (E_RNA) where: Base-Base interactions energy: -42.328 where: short stacking energy: -36.878 Base-Backbone interact. energy: -1.094 local terms energy: -65.039712 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -85.164244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.164244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.164244 (E_RNA) where: Base-Base interactions energy: -33.447 where: short stacking energy: -28.034 Base-Backbone interact. energy: -0.314 local terms energy: -51.403124 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -76.781795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.781795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.781795 (E_RNA) where: Base-Base interactions energy: -25.834 where: short stacking energy: -20.631 Base-Backbone interact. energy: 1.953 local terms energy: -52.900357 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: 1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -238.476802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.476802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.476802 (E_RNA) where: Base-Base interactions energy: -159.766 where: short stacking energy: -70.017 Base-Backbone interact. energy: -0.089 local terms energy: -78.621098 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -23.042 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: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -208.412977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.412977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.412977 (E_RNA) where: Base-Base interactions energy: -140.318 where: short stacking energy: -57.265 Base-Backbone interact. energy: 0.223 local terms energy: -68.318383 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -189.928356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.928356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.928356 (E_RNA) where: Base-Base interactions energy: -121.246 where: short stacking energy: -52.177 Base-Backbone interact. energy: -0.093 local terms energy: -68.589516 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -12.714 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: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -204.596527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.596527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.596527 (E_RNA) where: Base-Base interactions energy: -137.065 where: short stacking energy: -60.883 Base-Backbone interact. energy: -0.173 local terms energy: -67.358517 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -7.254 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: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -200.768140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.768140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.768140 (E_RNA) where: Base-Base interactions energy: -136.657 where: short stacking energy: -49.909 Base-Backbone interact. energy: 0.014 local terms energy: -64.125732 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -10.764 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -15.131 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: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -165.610854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.610854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.610854 (E_RNA) where: Base-Base interactions energy: -105.914 where: short stacking energy: -53.365 Base-Backbone interact. energy: -0.319 local terms energy: -59.378371 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -178.742823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.742823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.742823 (E_RNA) where: Base-Base interactions energy: -123.563 where: short stacking energy: -50.174 Base-Backbone interact. energy: -0.118 local terms energy: -55.061329 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -3.224 tors. eta vs tors. theta energy: -10.191 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: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -98.339742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.339742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.339742 (E_RNA) where: Base-Base interactions energy: -39.241 where: short stacking energy: -39.241 Base-Backbone interact. energy: -0.097 local terms energy: -59.001786 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -88.163943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.163943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.163943 (E_RNA) where: Base-Base interactions energy: -34.250 where: short stacking energy: -23.687 Base-Backbone interact. energy: -0.219 local terms energy: -53.694900 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -83.013760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.013760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.013760 (E_RNA) where: Base-Base interactions energy: -29.212 where: short stacking energy: -27.453 Base-Backbone interact. energy: 0.317 local terms energy: -54.118689 where: bonds (distance) C4'-P energy: -7.912 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -9.186 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: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -243.532150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.532150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.532150 (E_RNA) where: Base-Base interactions energy: -162.899 where: short stacking energy: -75.350 Base-Backbone interact. energy: -0.608 local terms energy: -80.026003 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -9.072 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: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -211.001712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.001712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.001712 (E_RNA) where: Base-Base interactions energy: -136.595 where: short stacking energy: -56.760 Base-Backbone interact. energy: -0.020 local terms energy: -74.387159 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -198.334968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.334968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.334968 (E_RNA) where: Base-Base interactions energy: -127.423 where: short stacking energy: -56.707 Base-Backbone interact. energy: -0.084 local terms energy: -70.827733 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -189.689759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.689759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.689759 (E_RNA) where: Base-Base interactions energy: -129.398 where: short stacking energy: -56.420 Base-Backbone interact. energy: -0.182 local terms energy: -60.109641 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -6.857 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: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -191.144111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.144111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.144111 (E_RNA) where: Base-Base interactions energy: -120.043 where: short stacking energy: -50.814 Base-Backbone interact. energy: -0.005 local terms energy: -71.095984 where: bonds (distance) C4'-P energy: -10.438 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -15.004 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: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -192.588253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.588253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.588253 (E_RNA) where: Base-Base interactions energy: -135.564 where: short stacking energy: -65.249 Base-Backbone interact. energy: -0.202 local terms energy: -56.822387 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -9.519 flat angles C4'-P-C4' energy: -9.860 flat angles P-C4'-P energy: -4.648 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -159.541773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.541773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.541773 (E_RNA) where: Base-Base interactions energy: -98.522 where: short stacking energy: -51.143 Base-Backbone interact. energy: -0.339 local terms energy: -60.681211 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -10.492 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: 199 Temperature: 1.250000 Total energy: -93.406406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.406406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.406406 (E_RNA) where: Base-Base interactions energy: -38.901 where: short stacking energy: -38.901 Base-Backbone interact. energy: -0.191 local terms energy: -54.314862 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -81.872520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.872520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.872520 (E_RNA) where: Base-Base interactions energy: -34.064 where: short stacking energy: -34.064 Base-Backbone interact. energy: 0.280 local terms energy: -48.089361 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -5.432 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: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -78.888287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.888287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.888287 (E_RNA) where: Base-Base interactions energy: -26.856 where: short stacking energy: -26.856 Base-Backbone interact. energy: -0.283 local terms energy: -51.748785 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -213.022635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.022635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.022635 (E_RNA) where: Base-Base interactions energy: -145.941 where: short stacking energy: -61.195 Base-Backbone interact. energy: 0.188 local terms energy: -67.270358 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -13.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -224.695309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.695309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.695309 (E_RNA) where: Base-Base interactions energy: -152.554 where: short stacking energy: -66.329 Base-Backbone interact. energy: -0.161 local terms energy: -71.980825 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -197.235233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.235233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.235233 (E_RNA) where: Base-Base interactions energy: -126.490 where: short stacking energy: -59.142 Base-Backbone interact. energy: -0.128 local terms energy: -70.616686 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -11.070 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: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -172.189970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.189970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.189970 (E_RNA) where: Base-Base interactions energy: -104.205 where: short stacking energy: -59.853 Base-Backbone interact. energy: -0.000 local terms energy: -67.984743 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -14.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -185.029537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.029537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.029537 (E_RNA) where: Base-Base interactions energy: -113.647 where: short stacking energy: -53.191 Base-Backbone interact. energy: -0.035 local terms energy: -71.347068 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -13.482 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: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -193.663933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.663933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.663933 (E_RNA) where: Base-Base interactions energy: -132.494 where: short stacking energy: -51.557 Base-Backbone interact. energy: -0.056 local terms energy: -61.113820 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -11.246 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -99.011523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.011523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.011523 (E_RNA) where: Base-Base interactions energy: -48.073 where: short stacking energy: -16.982 Base-Backbone interact. energy: -0.524 local terms energy: -50.414803 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -11.232 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -0.925 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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -146.959615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.959615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.959615 (E_RNA) where: Base-Base interactions energy: -87.565 where: short stacking energy: -39.748 Base-Backbone interact. energy: -0.098 local terms energy: -59.296997 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -79.885095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.885095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.885095 (E_RNA) where: Base-Base interactions energy: -23.769 where: short stacking energy: -23.938 Base-Backbone interact. energy: -0.588 local terms energy: -55.528062 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -74.684673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.684673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.684673 (E_RNA) where: Base-Base interactions energy: -26.600 where: short stacking energy: -26.600 Base-Backbone interact. energy: -0.382 local terms energy: -47.702863 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -220.563117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.563117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.563117 (E_RNA) where: Base-Base interactions energy: -149.453 where: short stacking energy: -65.829 Base-Backbone interact. energy: 0.199 local terms energy: -71.308878 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -6.115 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: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -226.841660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.841660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.841660 (E_RNA) where: Base-Base interactions energy: -158.871 where: short stacking energy: -68.425 Base-Backbone interact. energy: -0.004 local terms energy: -67.966375 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -11.257 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -193.523441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.523441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.523441 (E_RNA) where: Base-Base interactions energy: -116.861 where: short stacking energy: -59.955 Base-Backbone interact. energy: -0.145 local terms energy: -76.517340 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -174.629945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.629945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.629945 (E_RNA) where: Base-Base interactions energy: -108.710 where: short stacking energy: -59.037 Base-Backbone interact. energy: -0.053 local terms energy: -65.866493 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -191.010637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.010637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.010637 (E_RNA) where: Base-Base interactions energy: -133.479 where: short stacking energy: -48.762 Base-Backbone interact. energy: 0.040 local terms energy: -57.571685 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -6.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -183.776278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.776278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.776278 (E_RNA) where: Base-Base interactions energy: -116.724 where: short stacking energy: -48.142 Base-Backbone interact. energy: -0.165 local terms energy: -66.886619 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -13.270 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -93.816997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.816997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.816997 (E_RNA) where: Base-Base interactions energy: -31.077 where: short stacking energy: -29.079 Base-Backbone interact. energy: -0.048 local terms energy: -62.691468 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -10.323 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: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -145.949821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.949821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.949821 (E_RNA) where: Base-Base interactions energy: -103.333 where: short stacking energy: -50.450 Base-Backbone interact. energy: 1.304 local terms energy: -43.921446 where: bonds (distance) C4'-P energy: -2.840 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -5.902 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: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -99.179087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.179087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.179087 (E_RNA) where: Base-Base interactions energy: -46.670 where: short stacking energy: -29.383 Base-Backbone interact. energy: -0.019 local terms energy: -52.490534 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -77.939423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.939423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.939423 (E_RNA) where: Base-Base interactions energy: -24.488 where: short stacking energy: -24.488 Base-Backbone interact. energy: -0.469 local terms energy: -52.983062 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -8.333 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: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -230.425504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.425504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.425504 (E_RNA) where: Base-Base interactions energy: -158.720 where: short stacking energy: -74.868 Base-Backbone interact. energy: -0.028 local terms energy: -71.677224 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -3.661 tors. eta vs tors. theta energy: -19.039 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: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -226.658000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.658000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.658000 (E_RNA) where: Base-Base interactions energy: -146.487 where: short stacking energy: -60.765 Base-Backbone interact. energy: -0.063 local terms energy: -80.108457 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -202.161343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.161343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.161343 (E_RNA) where: Base-Base interactions energy: -132.939 where: short stacking energy: -56.080 Base-Backbone interact. energy: -0.010 local terms energy: -69.212885 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -176.743843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.743843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.743843 (E_RNA) where: Base-Base interactions energy: -107.893 where: short stacking energy: -47.879 Base-Backbone interact. energy: -0.105 local terms energy: -68.745897 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -11.588 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: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -198.846885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.846885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.846885 (E_RNA) where: Base-Base interactions energy: -130.715 where: short stacking energy: -55.112 Base-Backbone interact. energy: 0.850 local terms energy: -68.981696 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -13.310 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: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -191.823723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.823723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.823723 (E_RNA) where: Base-Base interactions energy: -121.146 where: short stacking energy: -47.570 Base-Backbone interact. energy: -0.019 local terms energy: -70.658508 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -9.664 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: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -145.953375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.953375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.953375 (E_RNA) where: Base-Base interactions energy: -78.858 where: short stacking energy: -33.088 Base-Backbone interact. energy: -0.182 local terms energy: -66.912910 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -96.550842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.550842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.550842 (E_RNA) where: Base-Base interactions energy: -42.787 where: short stacking energy: -28.279 Base-Backbone interact. energy: -0.196 local terms energy: -53.567440 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -9.873 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -82.529790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.529790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.529790 (E_RNA) where: Base-Base interactions energy: -32.053 where: short stacking energy: -32.053 Base-Backbone interact. energy: 0.496 local terms energy: -50.972694 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -10.710 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -78.461600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.461600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.461600 (E_RNA) where: Base-Base interactions energy: -26.109 where: short stacking energy: -22.393 Base-Backbone interact. energy: -0.303 local terms energy: -52.050536 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -221.673146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.673146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.673146 (E_RNA) where: Base-Base interactions energy: -146.138 where: short stacking energy: -64.402 Base-Backbone interact. energy: -0.018 local terms energy: -75.517578 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -15.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -240.540550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.540550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.540550 (E_RNA) where: Base-Base interactions energy: -160.388 where: short stacking energy: -72.173 Base-Backbone interact. energy: -0.008 local terms energy: -80.144348 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -196.451706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.451706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.451706 (E_RNA) where: Base-Base interactions energy: -127.013 where: short stacking energy: -57.671 Base-Backbone interact. energy: -0.672 local terms energy: -68.766789 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -200.312693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.312693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.312693 (E_RNA) where: Base-Base interactions energy: -130.364 where: short stacking energy: -58.681 Base-Backbone interact. energy: -0.003 local terms energy: -69.945474 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -13.198 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: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -186.991533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.991533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.991533 (E_RNA) where: Base-Base interactions energy: -123.379 where: short stacking energy: -49.990 Base-Backbone interact. energy: -1.050 local terms energy: -62.562155 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -11.528 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: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -185.901221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.901221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.901221 (E_RNA) where: Base-Base interactions energy: -123.787 where: short stacking energy: -51.705 Base-Backbone interact. energy: -0.022 local terms energy: -62.092511 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -167.861974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.861974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.861974 (E_RNA) where: Base-Base interactions energy: -101.582 where: short stacking energy: -41.876 Base-Backbone interact. energy: -0.193 local terms energy: -66.086639 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -9.367 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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -93.907618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.907618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.907618 (E_RNA) where: Base-Base interactions energy: -41.789 where: short stacking energy: -25.756 Base-Backbone interact. energy: -0.943 local terms energy: -51.175595 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -10.171 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -84.881107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.881107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.881107 (E_RNA) where: Base-Base interactions energy: -27.776 where: short stacking energy: -25.368 Base-Backbone interact. energy: -0.175 local terms energy: -56.929219 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -9.047 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -76.306211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.306211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.306211 (E_RNA) where: Base-Base interactions energy: -29.102 where: short stacking energy: -25.322 Base-Backbone interact. energy: -0.246 local terms energy: -46.958251 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -5.696 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -226.721694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.721694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.721694 (E_RNA) where: Base-Base interactions energy: -147.001 where: short stacking energy: -63.062 Base-Backbone interact. energy: -0.061 local terms energy: -79.658923 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -214.978545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.978545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.978545 (E_RNA) where: Base-Base interactions energy: -144.765 where: short stacking energy: -59.420 Base-Backbone interact. energy: -0.042 local terms energy: -70.171785 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -214.150422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.150422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.150422 (E_RNA) where: Base-Base interactions energy: -139.865 where: short stacking energy: -68.338 Base-Backbone interact. energy: -0.078 local terms energy: -74.207835 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -194.759089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.759089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.759089 (E_RNA) where: Base-Base interactions energy: -121.432 where: short stacking energy: -62.775 Base-Backbone interact. energy: -0.777 local terms energy: -72.549820 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -16.372 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: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -187.170389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.170389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.170389 (E_RNA) where: Base-Base interactions energy: -120.611 where: short stacking energy: -45.036 Base-Backbone interact. energy: -0.046 local terms energy: -66.514000 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -14.074 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: 204 Temperature: 1.150000 Total energy: -169.421407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.421407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.421407 (E_RNA) where: Base-Base interactions energy: -95.238 where: short stacking energy: -51.595 Base-Backbone interact. energy: -0.004 local terms energy: -74.179806 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -15.987 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: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -144.864368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.864368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.864368 (E_RNA) where: Base-Base interactions energy: -91.266 where: short stacking energy: -38.917 Base-Backbone interact. energy: -0.052 local terms energy: -53.545997 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -98.175208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.175208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.175208 (E_RNA) where: Base-Base interactions energy: -34.007 where: short stacking energy: -34.007 Base-Backbone interact. energy: -0.008 local terms energy: -64.159924 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -81.455672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.455672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.455672 (E_RNA) where: Base-Base interactions energy: -27.116 where: short stacking energy: -23.947 Base-Backbone interact. energy: -0.264 local terms energy: -54.075970 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: 2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -78.536414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.536414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.536414 (E_RNA) where: Base-Base interactions energy: -30.763 where: short stacking energy: -26.917 Base-Backbone interact. energy: -0.149 local terms energy: -47.624338 where: bonds (distance) C4'-P energy: -8.575 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -6.758 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -2.338 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: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -220.697009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.697009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.697009 (E_RNA) where: Base-Base interactions energy: -147.706 where: short stacking energy: -60.598 Base-Backbone interact. energy: -0.005 local terms energy: -72.985954 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -217.621339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.621339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.621339 (E_RNA) where: Base-Base interactions energy: -144.203 where: short stacking energy: -65.141 Base-Backbone interact. energy: -0.648 local terms energy: -72.770870 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -14.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -204.786117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.786117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.786117 (E_RNA) where: Base-Base interactions energy: -137.541 where: short stacking energy: -57.713 Base-Backbone interact. energy: -0.297 local terms energy: -66.947532 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -13.580 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: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -185.721285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.721285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.721285 (E_RNA) where: Base-Base interactions energy: -121.396 where: short stacking energy: -55.331 Base-Backbone interact. energy: -0.012 local terms energy: -64.313123 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -13.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -188.781688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.781688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.781688 (E_RNA) where: Base-Base interactions energy: -119.222 where: short stacking energy: -46.984 Base-Backbone interact. energy: -0.723 local terms energy: -68.836806 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -15.281 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: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -174.472816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.472816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.472816 (E_RNA) where: Base-Base interactions energy: -108.426 where: short stacking energy: -56.904 Base-Backbone interact. energy: 0.179 local terms energy: -66.225899 where: bonds (distance) C4'-P energy: -9.163 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -13.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -179.745476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.745476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.745476 (E_RNA) where: Base-Base interactions energy: -108.118 where: short stacking energy: -46.311 Base-Backbone interact. energy: -0.216 local terms energy: -71.411629 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -11.090 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: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -102.667638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.667638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.667638 (E_RNA) where: Base-Base interactions energy: -38.125 where: short stacking energy: -38.125 Base-Backbone interact. energy: -0.049 local terms energy: -64.493849 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -11.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -91.758214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.758214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.758214 (E_RNA) where: Base-Base interactions energy: -32.642 where: short stacking energy: -32.449 Base-Backbone interact. energy: 1.006 local terms energy: -60.122247 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -5.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -75.568842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.568842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.568842 (E_RNA) where: Base-Base interactions energy: -28.616 where: short stacking energy: -23.981 Base-Backbone interact. energy: -0.398 local terms energy: -46.554299 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -9.293 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -225.589878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.589878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.589878 (E_RNA) where: Base-Base interactions energy: -148.778 where: short stacking energy: -64.382 Base-Backbone interact. energy: -0.024 local terms energy: -76.788012 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -206.194447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.194447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.194447 (E_RNA) where: Base-Base interactions energy: -142.721 where: short stacking energy: -63.580 Base-Backbone interact. energy: -0.004 local terms energy: -63.468833 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -205.878459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.878459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.878459 (E_RNA) where: Base-Base interactions energy: -141.042 where: short stacking energy: -68.209 Base-Backbone interact. energy: -0.099 local terms energy: -64.737438 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -16.209 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: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -199.337154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.337154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.337154 (E_RNA) where: Base-Base interactions energy: -129.651 where: short stacking energy: -56.508 Base-Backbone interact. energy: -0.835 local terms energy: -68.851790 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -17.948 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: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -176.814390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.814390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.814390 (E_RNA) where: Base-Base interactions energy: -115.951 where: short stacking energy: -50.790 Base-Backbone interact. energy: -0.412 local terms energy: -60.451966 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -179.404346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.404346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.404346 (E_RNA) where: Base-Base interactions energy: -118.132 where: short stacking energy: -53.729 Base-Backbone interact. energy: -0.157 local terms energy: -61.115405 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -10.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -181.573697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.573697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.573697 (E_RNA) where: Base-Base interactions energy: -123.691 where: short stacking energy: -48.926 Base-Backbone interact. energy: -0.056 local terms energy: -57.827248 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -94.775419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.775419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.775419 (E_RNA) where: Base-Base interactions energy: -42.164 where: short stacking energy: -35.780 Base-Backbone interact. energy: -0.254 local terms energy: -52.356903 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -3.522 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -93.775656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.775656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.775656 (E_RNA) where: Base-Base interactions energy: -45.411 where: short stacking energy: -33.697 Base-Backbone interact. energy: 2.201 local terms energy: -50.565811 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -1.643 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -87.778192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.778192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.778192 (E_RNA) where: Base-Base interactions energy: -39.590 where: short stacking energy: -35.843 Base-Backbone interact. energy: -0.196 local terms energy: -47.992089 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -1.988 tors. eta vs tors. theta energy: -4.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -223.657208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.657208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.657208 (E_RNA) where: Base-Base interactions energy: -148.624 where: short stacking energy: -61.470 Base-Backbone interact. energy: -0.399 local terms energy: -74.633673 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -211.025788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.025788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.025788 (E_RNA) where: Base-Base interactions energy: -129.314 where: short stacking energy: -61.147 Base-Backbone interact. energy: -0.014 local terms energy: -81.697647 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -18.159 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: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -205.362598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.362598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.362598 (E_RNA) where: Base-Base interactions energy: -124.371 where: short stacking energy: -63.379 Base-Backbone interact. energy: -0.072 local terms energy: -80.919509 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -199.485679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.485679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.485679 (E_RNA) where: Base-Base interactions energy: -133.555 where: short stacking energy: -58.213 Base-Backbone interact. energy: -0.015 local terms energy: -65.915378 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -1.010 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -207.342453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.342453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.342453 (E_RNA) where: Base-Base interactions energy: -141.871 where: short stacking energy: -65.572 Base-Backbone interact. energy: -0.071 local terms energy: -65.401031 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -189.579597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.579597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.579597 (E_RNA) where: Base-Base interactions energy: -119.061 where: short stacking energy: -61.504 Base-Backbone interact. energy: -0.001 local terms energy: -70.517877 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -173.868988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.868988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.868988 (E_RNA) where: Base-Base interactions energy: -114.170 where: short stacking energy: -47.927 Base-Backbone interact. energy: -0.039 local terms energy: -59.659762 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -12.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -89.130452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.130452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.130452 (E_RNA) where: Base-Base interactions energy: -36.700 where: short stacking energy: -34.999 Base-Backbone interact. energy: -0.111 local terms energy: -52.319494 where: bonds (distance) C4'-P energy: -8.247 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -7.234 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -88.367848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.367848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.367848 (E_RNA) where: Base-Base interactions energy: -35.069 where: short stacking energy: -28.893 Base-Backbone interact. energy: -0.198 local terms energy: -53.101296 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -74.191395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.191395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.191395 (E_RNA) where: Base-Base interactions energy: -35.660 where: short stacking energy: -32.714 Base-Backbone interact. energy: 3.029 local terms energy: -41.560148 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -8.697 flat angles P-C4'-P energy: -1.709 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: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -214.683221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.683221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.683221 (E_RNA) where: Base-Base interactions energy: -141.173 where: short stacking energy: -62.809 Base-Backbone interact. energy: 0.203 local terms energy: -73.712729 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -16.449 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: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -213.476765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.476765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.476765 (E_RNA) where: Base-Base interactions energy: -149.149 where: short stacking energy: -61.543 Base-Backbone interact. energy: 1.026 local terms energy: -65.354280 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -6.975 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: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -202.761971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.761971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.761971 (E_RNA) where: Base-Base interactions energy: -127.596 where: short stacking energy: -59.365 Base-Backbone interact. energy: -0.006 local terms energy: -75.159945 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -196.453220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.453220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.453220 (E_RNA) where: Base-Base interactions energy: -129.326 where: short stacking energy: -61.406 Base-Backbone interact. energy: -0.048 local terms energy: -67.080066 where: bonds (distance) C4'-P energy: -9.210 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -6.443 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: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -186.948500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.948500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.948500 (E_RNA) where: Base-Base interactions energy: -118.294 where: short stacking energy: -58.862 Base-Backbone interact. energy: -0.087 local terms energy: -68.567722 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -196.401642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.401642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.401642 (E_RNA) where: Base-Base interactions energy: -126.012 where: short stacking energy: -52.865 Base-Backbone interact. energy: 0.031 local terms energy: -70.421129 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -12.460 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: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -175.884919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.884919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.884919 (E_RNA) where: Base-Base interactions energy: -118.586 where: short stacking energy: -53.507 Base-Backbone interact. energy: 0.308 local terms energy: -57.606501 where: bonds (distance) C4'-P energy: -7.609 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -12.625 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: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -92.471798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.471798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.471798 (E_RNA) where: Base-Base interactions energy: -47.124 where: short stacking energy: -30.876 Base-Backbone interact. energy: -0.071 local terms energy: -45.277348 where: bonds (distance) C4'-P energy: -6.747 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -9.284 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -88.973104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.973104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.973104 (E_RNA) where: Base-Base interactions energy: -38.419 where: short stacking energy: -26.088 Base-Backbone interact. energy: -0.052 local terms energy: -50.501833 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -80.409439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.409439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.409439 (E_RNA) where: Base-Base interactions energy: -30.119 where: short stacking energy: -17.351 Base-Backbone interact. energy: 0.229 local terms energy: -50.519468 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: 0.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -214.817175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.817175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.817175 (E_RNA) where: Base-Base interactions energy: -137.312 where: short stacking energy: -63.477 Base-Backbone interact. energy: -0.178 local terms energy: -77.327481 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -10.369 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: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -206.207048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.207048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.207048 (E_RNA) where: Base-Base interactions energy: -134.618 where: short stacking energy: -54.081 Base-Backbone interact. energy: -0.023 local terms energy: -71.565646 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -13.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -205.185718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.185718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.185718 (E_RNA) where: Base-Base interactions energy: -133.151 where: short stacking energy: -54.855 Base-Backbone interact. energy: -0.133 local terms energy: -71.901775 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -14.465 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: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -195.357790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.357790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.357790 (E_RNA) where: Base-Base interactions energy: -127.451 where: short stacking energy: -49.551 Base-Backbone interact. energy: 1.473 local terms energy: -69.379528 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -15.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -184.573232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.573232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.573232 (E_RNA) where: Base-Base interactions energy: -114.354 where: short stacking energy: -61.830 Base-Backbone interact. energy: -0.244 local terms energy: -69.975535 where: bonds (distance) C4'-P energy: -9.453 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -12.642 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: 209 Temperature: 1.150000 Total energy: -184.673437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.673437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.673437 (E_RNA) where: Base-Base interactions energy: -122.748 where: short stacking energy: -46.932 Base-Backbone interact. energy: -0.375 local terms energy: -61.550648 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -9.676 flat angles P-C4'-P energy: -6.620 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: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -178.772451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.772451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.772451 (E_RNA) where: Base-Base interactions energy: -120.795 where: short stacking energy: -51.285 Base-Backbone interact. energy: -0.056 local terms energy: -57.922055 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -9.645 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -97.909819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.909819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.909819 (E_RNA) where: Base-Base interactions energy: -46.443 where: short stacking energy: -42.668 Base-Backbone interact. energy: -0.104 local terms energy: -51.363459 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -9.644 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -9.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -98.128773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.128773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.128773 (E_RNA) where: Base-Base interactions energy: -42.559 where: short stacking energy: -39.180 Base-Backbone interact. energy: -0.137 local terms energy: -55.433579 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -84.331009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.331009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.331009 (E_RNA) where: Base-Base interactions energy: -33.310 where: short stacking energy: -25.540 Base-Backbone interact. energy: -0.250 local terms energy: -50.771569 where: bonds (distance) C4'-P energy: -10.354 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: 0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -230.978651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.978651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.978651 (E_RNA) where: Base-Base interactions energy: -154.059 where: short stacking energy: -57.437 Base-Backbone interact. energy: -0.164 local terms energy: -76.755155 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -234.305061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.305061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.305061 (E_RNA) where: Base-Base interactions energy: -159.467 where: short stacking energy: -71.176 Base-Backbone interact. energy: -0.683 local terms energy: -74.155538 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -200.396199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.396199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.396199 (E_RNA) where: Base-Base interactions energy: -136.428 where: short stacking energy: -59.220 Base-Backbone interact. energy: -0.022 local terms energy: -63.946241 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -3.052 tors. eta vs tors. theta energy: -15.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -196.201554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.201554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.201554 (E_RNA) where: Base-Base interactions energy: -130.485 where: short stacking energy: -55.723 Base-Backbone interact. energy: -0.368 local terms energy: -65.348809 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -3.429 tors. eta vs tors. theta energy: -11.509 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: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -195.291138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.291138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.291138 (E_RNA) where: Base-Base interactions energy: -122.454 where: short stacking energy: -53.328 Base-Backbone interact. energy: -0.271 local terms energy: -72.566774 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -182.495953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.495953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.495953 (E_RNA) where: Base-Base interactions energy: -112.595 where: short stacking energy: -52.488 Base-Backbone interact. energy: -0.281 local terms energy: -69.619940 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -11.508 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: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -99.407526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.407526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.407526 (E_RNA) where: Base-Base interactions energy: -41.432 where: short stacking energy: -32.048 Base-Backbone interact. energy: -0.198 local terms energy: -57.776974 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -9.937 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: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -179.842530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.842530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.842530 (E_RNA) where: Base-Base interactions energy: -115.525 where: short stacking energy: -51.364 Base-Backbone interact. energy: 2.415 local terms energy: -66.732927 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -90.285938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.285938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.285938 (E_RNA) where: Base-Base interactions energy: -46.340 where: short stacking energy: -32.725 Base-Backbone interact. energy: -0.635 local terms energy: -43.310917 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -7.485 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -76.203266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.203266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.203266 (E_RNA) where: Base-Base interactions energy: -22.651 where: short stacking energy: -19.618 Base-Backbone interact. energy: -0.112 local terms energy: -53.440229 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: 0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -233.166723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.166723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.166723 (E_RNA) where: Base-Base interactions energy: -154.710 where: short stacking energy: -62.073 Base-Backbone interact. energy: -0.020 local terms energy: -78.437483 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -225.202893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.202893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.202893 (E_RNA) where: Base-Base interactions energy: -150.805 where: short stacking energy: -71.403 Base-Backbone interact. energy: -0.004 local terms energy: -74.393949 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -20.934 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: 211 Temperature: 1.000000 Total energy: -198.492843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.492843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.492843 (E_RNA) where: Base-Base interactions energy: -134.411 where: short stacking energy: -54.376 Base-Backbone interact. energy: -0.043 local terms energy: -64.039538 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -3.603 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -194.646059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.646059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.646059 (E_RNA) where: Base-Base interactions energy: -126.796 where: short stacking energy: -61.135 Base-Backbone interact. energy: -0.003 local terms energy: -67.846870 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -201.880019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.880019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.880019 (E_RNA) where: Base-Base interactions energy: -133.062 where: short stacking energy: -59.107 Base-Backbone interact. energy: -0.014 local terms energy: -68.803763 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -13.659 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: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -186.504173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.504173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.504173 (E_RNA) where: Base-Base interactions energy: -129.405 where: short stacking energy: -50.569 Base-Backbone interact. energy: -0.036 local terms energy: -57.063498 where: bonds (distance) C4'-P energy: -9.540 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -90.675219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.675219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.675219 (E_RNA) where: Base-Base interactions energy: -36.134 where: short stacking energy: -34.922 Base-Backbone interact. energy: -0.546 local terms energy: -53.995277 where: bonds (distance) C4'-P energy: -9.763 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -10.495 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -176.551039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.551039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.551039 (E_RNA) where: Base-Base interactions energy: -113.912 where: short stacking energy: -53.372 Base-Backbone interact. energy: -0.018 local terms energy: -62.620888 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -99.759440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.759440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.759440 (E_RNA) where: Base-Base interactions energy: -49.762 where: short stacking energy: -39.947 Base-Backbone interact. energy: -0.002 local terms energy: -49.995474 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -106.970733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.970733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.970733 (E_RNA) where: Base-Base interactions energy: -62.976 where: short stacking energy: -27.158 Base-Backbone interact. energy: -0.531 local terms energy: -43.463386 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -6.750 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -239.451819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.451819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.451819 (E_RNA) where: Base-Base interactions energy: -161.876 where: short stacking energy: -73.674 Base-Backbone interact. energy: -0.043 local terms energy: -77.532778 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -20.511 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: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -220.735533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.735533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.735533 (E_RNA) where: Base-Base interactions energy: -153.690 where: short stacking energy: -58.774 Base-Backbone interact. energy: 0.708 local terms energy: -67.753469 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -12.882 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: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -205.193290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.193290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.193290 (E_RNA) where: Base-Base interactions energy: -132.392 where: short stacking energy: -57.779 Base-Backbone interact. energy: -0.111 local terms energy: -72.689749 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -196.729352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.729352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.729352 (E_RNA) where: Base-Base interactions energy: -130.627 where: short stacking energy: -58.510 Base-Backbone interact. energy: -0.168 local terms energy: -65.934181 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -12.453 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: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -189.930457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.930457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.930457 (E_RNA) where: Base-Base interactions energy: -141.759 where: short stacking energy: -55.822 Base-Backbone interact. energy: -0.010 local terms energy: -48.161499 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -11.688 flat angles C4'-P-C4' energy: -8.439 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -195.589296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.589296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.589296 (E_RNA) where: Base-Base interactions energy: -129.055 where: short stacking energy: -58.314 Base-Backbone interact. energy: -0.050 local terms energy: -66.484001 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -153.780232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.780232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.780232 (E_RNA) where: Base-Base interactions energy: -91.363 where: short stacking energy: -41.442 Base-Backbone interact. energy: -0.891 local terms energy: -61.526172 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -140.404073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.404073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.404073 (E_RNA) where: Base-Base interactions energy: -72.910 where: short stacking energy: -37.604 Base-Backbone interact. energy: -0.009 local terms energy: -67.485778 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -130.735716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.735716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.735716 (E_RNA) where: Base-Base interactions energy: -79.905 where: short stacking energy: -27.539 Base-Backbone interact. energy: -0.144 local terms energy: -50.686680 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -80.945308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.945308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.945308 (E_RNA) where: Base-Base interactions energy: -33.646 where: short stacking energy: -22.461 Base-Backbone interact. energy: 0.175 local terms energy: -47.474051 where: bonds (distance) C4'-P energy: -9.982 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -8.104 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: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -236.164279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.164279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.164279 (E_RNA) where: Base-Base interactions energy: -154.498 where: short stacking energy: -68.562 Base-Backbone interact. energy: -0.103 local terms energy: -81.563949 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -218.249540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.249540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.249540 (E_RNA) where: Base-Base interactions energy: -150.603 where: short stacking energy: -68.106 Base-Backbone interact. energy: -0.116 local terms energy: -67.530378 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -4.469 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -210.079224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.079224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.079224 (E_RNA) where: Base-Base interactions energy: -143.596 where: short stacking energy: -64.167 Base-Backbone interact. energy: -0.364 local terms energy: -66.119400 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -15.343 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: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -197.652967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.652967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.652967 (E_RNA) where: Base-Base interactions energy: -128.916 where: short stacking energy: -52.153 Base-Backbone interact. energy: -0.024 local terms energy: -68.712080 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -193.263630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.263630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.263630 (E_RNA) where: Base-Base interactions energy: -129.739 where: short stacking energy: -60.182 Base-Backbone interact. energy: -0.723 local terms energy: -62.802329 where: bonds (distance) C4'-P energy: -7.574 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -12.974 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: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -180.838571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.838571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.838571 (E_RNA) where: Base-Base interactions energy: -115.453 where: short stacking energy: -53.644 Base-Backbone interact. energy: -0.198 local terms energy: -65.187321 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -14.033 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: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -194.878738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.878738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.878738 (E_RNA) where: Base-Base interactions energy: -137.540 where: short stacking energy: -58.235 Base-Backbone interact. energy: -0.060 local terms energy: -57.278977 where: bonds (distance) C4'-P energy: -7.640 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -170.289566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.289566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.289566 (E_RNA) where: Base-Base interactions energy: -115.051 where: short stacking energy: -51.073 Base-Backbone interact. energy: -0.009 local terms energy: -55.229574 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -87.696444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.696444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.696444 (E_RNA) where: Base-Base interactions energy: -43.267 where: short stacking energy: -34.141 Base-Backbone interact. energy: -0.135 local terms energy: -44.294082 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -10.097 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -97.114877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.114877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.114877 (E_RNA) where: Base-Base interactions energy: -47.054 where: short stacking energy: -19.684 Base-Backbone interact. energy: -0.439 local terms energy: -49.621995 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: 1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -222.777861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.777861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.777861 (E_RNA) where: Base-Base interactions energy: -151.313 where: short stacking energy: -68.018 Base-Backbone interact. energy: -0.254 local terms energy: -71.210373 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -204.295837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.295837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.295837 (E_RNA) where: Base-Base interactions energy: -130.787 where: short stacking energy: -64.620 Base-Backbone interact. energy: -0.010 local terms energy: -73.499253 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -16.767 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: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -214.701611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.701611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.701611 (E_RNA) where: Base-Base interactions energy: -139.143 where: short stacking energy: -57.990 Base-Backbone interact. energy: -0.118 local terms energy: -75.440045 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -196.929489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.929489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.929489 (E_RNA) where: Base-Base interactions energy: -125.877 where: short stacking energy: -55.848 Base-Backbone interact. energy: -0.104 local terms energy: -70.947967 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -14.181 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: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -191.258656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.258656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.258656 (E_RNA) where: Base-Base interactions energy: -127.547 where: short stacking energy: -48.696 Base-Backbone interact. energy: -0.545 local terms energy: -63.167173 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -10.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -186.360027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.360027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.360027 (E_RNA) where: Base-Base interactions energy: -118.673 where: short stacking energy: -47.573 Base-Backbone interact. energy: -0.015 local terms energy: -67.671429 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -1.934 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -196.308656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.308656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.308656 (E_RNA) where: Base-Base interactions energy: -137.630 where: short stacking energy: -61.021 Base-Backbone interact. energy: -0.174 local terms energy: -58.505031 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -2.455 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -141.836481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.836481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.836481 (E_RNA) where: Base-Base interactions energy: -85.465 where: short stacking energy: -46.059 Base-Backbone interact. energy: -0.117 local terms energy: -56.254070 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -4.063 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: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -89.468003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.468003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.468003 (E_RNA) where: Base-Base interactions energy: -29.276 where: short stacking energy: -22.058 Base-Backbone interact. energy: -0.184 local terms energy: -60.008409 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -5.892 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: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -89.968469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.968469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.968469 (E_RNA) where: Base-Base interactions energy: -32.354 where: short stacking energy: -32.354 Base-Backbone interact. energy: -0.126 local terms energy: -57.489188 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -5.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -234.685206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.685206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.685206 (E_RNA) where: Base-Base interactions energy: -160.947 where: short stacking energy: -67.865 Base-Backbone interact. energy: -0.049 local terms energy: -73.688629 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -18.193 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: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -200.555095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.555095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.555095 (E_RNA) where: Base-Base interactions energy: -129.206 where: short stacking energy: -53.498 Base-Backbone interact. energy: -0.220 local terms energy: -71.129397 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -196.701558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.701558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.701558 (E_RNA) where: Base-Base interactions energy: -124.840 where: short stacking energy: -59.836 Base-Backbone interact. energy: 0.183 local terms energy: -72.043959 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -195.014318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.014318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.014318 (E_RNA) where: Base-Base interactions energy: -127.853 where: short stacking energy: -57.530 Base-Backbone interact. energy: -0.156 local terms energy: -67.005182 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -187.852915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.852915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.852915 (E_RNA) where: Base-Base interactions energy: -116.193 where: short stacking energy: -48.484 Base-Backbone interact. energy: -0.535 local terms energy: -71.125010 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -16.789 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -184.974528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.974528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.974528 (E_RNA) where: Base-Base interactions energy: -119.952 where: short stacking energy: -50.457 Base-Backbone interact. energy: -0.293 local terms energy: -64.729904 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -175.648823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.648823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.648823 (E_RNA) where: Base-Base interactions energy: -109.745 where: short stacking energy: -54.970 Base-Backbone interact. energy: -0.033 local terms energy: -65.871135 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -13.843 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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -121.504294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.504294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.504294 (E_RNA) where: Base-Base interactions energy: -69.340 where: short stacking energy: -32.754 Base-Backbone interact. energy: 2.613 local terms energy: -54.776839 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: -8.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -87.110095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.110095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.110095 (E_RNA) where: Base-Base interactions energy: -45.264 where: short stacking energy: -26.597 Base-Backbone interact. energy: -0.203 local terms energy: -41.642996 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: 3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -84.487336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.487336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.487336 (E_RNA) where: Base-Base interactions energy: -40.984 where: short stacking energy: -32.124 Base-Backbone interact. energy: -0.213 local terms energy: -43.290235 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: 1.173 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: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -226.024984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.024984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.024984 (E_RNA) where: Base-Base interactions energy: -152.955 where: short stacking energy: -65.852 Base-Backbone interact. energy: -0.056 local terms energy: -73.013868 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -5.978 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: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -213.289600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.289600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.289600 (E_RNA) where: Base-Base interactions energy: -149.321 where: short stacking energy: -68.509 Base-Backbone interact. energy: -0.350 local terms energy: -63.618591 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -2.269 tors. eta vs tors. theta energy: -19.150 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: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -185.443743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.443743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.443743 (E_RNA) where: Base-Base interactions energy: -120.001 where: short stacking energy: -52.208 Base-Backbone interact. energy: -0.118 local terms energy: -65.324077 where: bonds (distance) C4'-P energy: -10.487 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -13.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -195.729531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.729531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.729531 (E_RNA) where: Base-Base interactions energy: -140.579 where: short stacking energy: -60.367 Base-Backbone interact. energy: -0.030 local terms energy: -55.120847 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -9.066 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -13.256 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: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -188.451108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.451108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.451108 (E_RNA) where: Base-Base interactions energy: -126.883 where: short stacking energy: -50.690 Base-Backbone interact. energy: 1.846 local terms energy: -63.414222 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -176.300498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.300498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.300498 (E_RNA) where: Base-Base interactions energy: -114.665 where: short stacking energy: -54.696 Base-Backbone interact. energy: 0.252 local terms energy: -61.887016 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -10.957 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -180.947734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.947734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.947734 (E_RNA) where: Base-Base interactions energy: -120.460 where: short stacking energy: -52.603 Base-Backbone interact. energy: -0.134 local terms energy: -60.353541 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -10.867 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -11.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -103.560129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.560129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.560129 (E_RNA) where: Base-Base interactions energy: -60.387 where: short stacking energy: -27.770 Base-Backbone interact. energy: -0.453 local terms energy: -42.720290 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -5.928 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: 2.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -99.164997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.164997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.164997 (E_RNA) where: Base-Base interactions energy: -55.326 where: short stacking energy: -36.374 Base-Backbone interact. energy: -0.113 local terms energy: -43.726418 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -3.575 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -81.747679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.747679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.747679 (E_RNA) where: Base-Base interactions energy: -33.083 where: short stacking energy: -19.201 Base-Backbone interact. energy: 2.710 local terms energy: -51.374398 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: 4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -227.435293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.435293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.435293 (E_RNA) where: Base-Base interactions energy: -153.145 where: short stacking energy: -71.389 Base-Backbone interact. energy: -0.025 local terms energy: -74.265158 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -209.105909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.105909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.105909 (E_RNA) where: Base-Base interactions energy: -142.920 where: short stacking energy: -60.286 Base-Backbone interact. energy: -0.035 local terms energy: -66.151438 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -10.097 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -215.446692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.446692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.446692 (E_RNA) where: Base-Base interactions energy: -146.108 where: short stacking energy: -66.107 Base-Backbone interact. energy: -0.024 local terms energy: -69.314832 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -194.664128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.664128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.664128 (E_RNA) where: Base-Base interactions energy: -128.906 where: short stacking energy: -51.036 Base-Backbone interact. energy: -0.078 local terms energy: -65.680004 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -2.764 tors. eta vs tors. theta energy: -13.375 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: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -195.359183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.359183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.359183 (E_RNA) where: Base-Base interactions energy: -129.693 where: short stacking energy: -59.953 Base-Backbone interact. energy: -0.040 local terms energy: -65.626775 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -186.125728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.125728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.125728 (E_RNA) where: Base-Base interactions energy: -127.413 where: short stacking energy: -52.119 Base-Backbone interact. energy: -0.498 local terms energy: -58.215069 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -11.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -179.817235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.817235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.817235 (E_RNA) where: Base-Base interactions energy: -110.205 where: short stacking energy: -63.022 Base-Backbone interact. energy: -0.437 local terms energy: -69.174744 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -10.678 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -14.499 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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -100.476474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.476474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.476474 (E_RNA) where: Base-Base interactions energy: -50.153 where: short stacking energy: -35.910 Base-Backbone interact. energy: -0.092 local terms energy: -50.231228 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -4.886 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -91.500589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.500589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.500589 (E_RNA) where: Base-Base interactions energy: -32.915 where: short stacking energy: -27.702 Base-Backbone interact. energy: -0.269 local terms energy: -58.316580 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -83.529767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.529767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.529767 (E_RNA) where: Base-Base interactions energy: -36.041 where: short stacking energy: -32.811 Base-Backbone interact. energy: -0.017 local terms energy: -47.471567 where: bonds (distance) C4'-P energy: -7.102 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -8.459 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -7.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -236.129211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.129211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.129211 (E_RNA) where: Base-Base interactions energy: -159.545 where: short stacking energy: -68.893 Base-Backbone interact. energy: -0.011 local terms energy: -76.572911 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -16.928 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -216.982767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.982767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.982767 (E_RNA) where: Base-Base interactions energy: -148.363 where: short stacking energy: -60.981 Base-Backbone interact. energy: -0.030 local terms energy: -68.590419 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -7.478 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: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -221.685528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.685528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.685528 (E_RNA) where: Base-Base interactions energy: -156.325 where: short stacking energy: -63.456 Base-Backbone interact. energy: -0.270 local terms energy: -65.090502 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -207.827193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.827193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.827193 (E_RNA) where: Base-Base interactions energy: -143.559 where: short stacking energy: -65.333 Base-Backbone interact. energy: -0.015 local terms energy: -64.253150 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -2.427 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -205.038872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.038872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.038872 (E_RNA) where: Base-Base interactions energy: -125.631 where: short stacking energy: -60.248 Base-Backbone interact. energy: -0.862 local terms energy: -78.545970 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -168.439246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.439246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.439246 (E_RNA) where: Base-Base interactions energy: -107.265 where: short stacking energy: -43.112 Base-Backbone interact. energy: -0.721 local terms energy: -60.452417 where: bonds (distance) C4'-P energy: -9.475 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -169.817003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.817003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.817003 (E_RNA) where: Base-Base interactions energy: -101.077 where: short stacking energy: -59.472 Base-Backbone interact. energy: -0.081 local terms energy: -68.659693 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -11.986 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: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -82.720479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.720479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.720479 (E_RNA) where: Base-Base interactions energy: -32.775 where: short stacking energy: -33.783 Base-Backbone interact. energy: -0.194 local terms energy: -49.752234 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: -1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -106.850869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.850869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.850869 (E_RNA) where: Base-Base interactions energy: -64.164 where: short stacking energy: -30.032 Base-Backbone interact. energy: -0.363 local terms energy: -42.324031 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -11.057 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: 1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -92.961777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.961777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.961777 (E_RNA) where: Base-Base interactions energy: -35.473 where: short stacking energy: -28.172 Base-Backbone interact. energy: 1.592 local terms energy: -59.081248 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -8.618 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: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -223.253966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.253966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.253966 (E_RNA) where: Base-Base interactions energy: -152.861 where: short stacking energy: -68.160 Base-Backbone interact. energy: -0.095 local terms energy: -70.298544 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -15.676 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: 219 Temperature: 0.950000 Total energy: -222.828379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.828379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.828379 (E_RNA) where: Base-Base interactions energy: -156.120 where: short stacking energy: -74.939 Base-Backbone interact. energy: -0.344 local terms energy: -66.364339 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -3.437 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -197.272758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.272758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.272758 (E_RNA) where: Base-Base interactions energy: -125.071 where: short stacking energy: -60.704 Base-Backbone interact. energy: -0.029 local terms energy: -72.172534 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -210.947929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.947929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.947929 (E_RNA) where: Base-Base interactions energy: -148.957 where: short stacking energy: -72.214 Base-Backbone interact. energy: -0.002 local terms energy: -61.989178 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -1.616 tors. eta vs tors. theta energy: -22.671 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: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -201.047869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.047869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.047869 (E_RNA) where: Base-Base interactions energy: -140.389 where: short stacking energy: -62.197 Base-Backbone interact. energy: -0.122 local terms energy: -60.536854 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -163.016783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.016783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.016783 (E_RNA) where: Base-Base interactions energy: -104.688 where: short stacking energy: -34.314 Base-Backbone interact. energy: -0.583 local terms energy: -57.746297 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -9.820 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: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -157.453625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.453625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.453625 (E_RNA) where: Base-Base interactions energy: -100.398 where: short stacking energy: -40.327 Base-Backbone interact. energy: -0.007 local terms energy: -57.049044 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -10.260 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: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -96.731720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.731720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.731720 (E_RNA) where: Base-Base interactions energy: -41.079 where: short stacking energy: -23.416 Base-Backbone interact. energy: -0.423 local terms energy: -55.230138 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -81.872415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.872415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.872415 (E_RNA) where: Base-Base interactions energy: -35.850 where: short stacking energy: -24.380 Base-Backbone interact. energy: -0.980 local terms energy: -45.042393 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -6.778 flat angles P-C4'-P energy: -11.285 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: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -77.720421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.720421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.720421 (E_RNA) where: Base-Base interactions energy: -28.287 where: short stacking energy: -27.963 Base-Backbone interact. energy: -0.236 local terms energy: -49.197192 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -3.332 tors. eta vs tors. theta energy: -3.874 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: 220 Temperature: 0.900000 Total energy: -232.898048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.898048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.898048 (E_RNA) where: Base-Base interactions energy: -161.347 where: short stacking energy: -71.759 Base-Backbone interact. energy: -0.006 local terms energy: -71.546015 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -10.138 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -215.471724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.471724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.471724 (E_RNA) where: Base-Base interactions energy: -150.222 where: short stacking energy: -56.459 Base-Backbone interact. energy: -0.341 local terms energy: -64.908888 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -4.286 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: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -219.999257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.999257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.999257 (E_RNA) where: Base-Base interactions energy: -153.840 where: short stacking energy: -68.803 Base-Backbone interact. energy: -0.107 local terms energy: -66.051766 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -200.362789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.362789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.362789 (E_RNA) where: Base-Base interactions energy: -129.909 where: short stacking energy: -51.707 Base-Backbone interact. energy: -0.008 local terms energy: -70.445379 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -188.005983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.005983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.005983 (E_RNA) where: Base-Base interactions energy: -118.835 where: short stacking energy: -58.763 Base-Backbone interact. energy: 0.878 local terms energy: -70.049209 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -11.743 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -18.244 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: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -153.368841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.368841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.368841 (E_RNA) where: Base-Base interactions energy: -96.671 where: short stacking energy: -34.940 Base-Backbone interact. energy: 0.432 local terms energy: -57.129721 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -6.999 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: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -170.315109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.315109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.315109 (E_RNA) where: Base-Base interactions energy: -112.730 where: short stacking energy: -59.851 Base-Backbone interact. energy: -0.193 local terms energy: -57.391623 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: 0.634 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -102.402673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.402673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.402673 (E_RNA) where: Base-Base interactions energy: -54.922 where: short stacking energy: -38.290 Base-Backbone interact. energy: 2.260 local terms energy: -49.740190 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -5.726 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -6.954 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: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -93.819297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.819297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.819297 (E_RNA) where: Base-Base interactions energy: -36.421 where: short stacking energy: -32.440 Base-Backbone interact. energy: -0.134 local terms energy: -57.264269 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -4.658 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -90.938422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.938422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.938422 (E_RNA) where: Base-Base interactions energy: -42.842 where: short stacking energy: -33.252 Base-Backbone interact. energy: -0.457 local terms energy: -47.639457 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -10.737 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -225.076481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.076481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.076481 (E_RNA) where: Base-Base interactions energy: -154.623 where: short stacking energy: -68.579 Base-Backbone interact. energy: -0.307 local terms energy: -70.146720 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -8.884 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: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -219.130792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.130792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.130792 (E_RNA) where: Base-Base interactions energy: -149.281 where: short stacking energy: -62.883 Base-Backbone interact. energy: -0.226 local terms energy: -69.623357 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -4.299 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -222.422724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.422724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.422724 (E_RNA) where: Base-Base interactions energy: -143.861 where: short stacking energy: -62.934 Base-Backbone interact. energy: -0.387 local terms energy: -78.174736 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -17.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -196.542330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.542330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.542330 (E_RNA) where: Base-Base interactions energy: -127.288 where: short stacking energy: -55.687 Base-Backbone interact. energy: -1.077 local terms energy: -68.177254 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -11.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -190.350757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.350757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.350757 (E_RNA) where: Base-Base interactions energy: -127.682 where: short stacking energy: -54.643 Base-Backbone interact. energy: -0.036 local terms energy: -62.631880 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -9.345 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -182.825925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.825925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.825925 (E_RNA) where: Base-Base interactions energy: -116.779 where: short stacking energy: -59.024 Base-Backbone interact. energy: -0.029 local terms energy: -66.018700 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -153.405728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.405728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.405728 (E_RNA) where: Base-Base interactions energy: -98.628 where: short stacking energy: -52.542 Base-Backbone interact. energy: -0.050 local terms energy: -54.727790 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -9.441 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -114.869827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.869827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.869827 (E_RNA) where: Base-Base interactions energy: -56.472 where: short stacking energy: -47.570 Base-Backbone interact. energy: 0.059 local terms energy: -58.456438 where: bonds (distance) C4'-P energy: -8.641 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -11.993 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: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -81.132351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.132351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.132351 (E_RNA) where: Base-Base interactions energy: -33.363 where: short stacking energy: -30.858 Base-Backbone interact. energy: -0.496 local terms energy: -47.272979 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -11.510 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -79.556781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.556781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.556781 (E_RNA) where: Base-Base interactions energy: -37.505 where: short stacking energy: -24.139 Base-Backbone interact. energy: 0.107 local terms energy: -42.158597 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -9.311 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -236.984392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.984392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.984392 (E_RNA) where: Base-Base interactions energy: -165.896 where: short stacking energy: -71.840 Base-Backbone interact. energy: -0.596 local terms energy: -70.491670 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -224.524683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.524683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.524683 (E_RNA) where: Base-Base interactions energy: -148.820 where: short stacking energy: -62.999 Base-Backbone interact. energy: -0.058 local terms energy: -75.646065 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -219.836705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.836705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.836705 (E_RNA) where: Base-Base interactions energy: -145.730 where: short stacking energy: -65.918 Base-Backbone interact. energy: -0.141 local terms energy: -73.966261 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -196.789208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.789208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.789208 (E_RNA) where: Base-Base interactions energy: -121.734 where: short stacking energy: -55.196 Base-Backbone interact. energy: -0.118 local terms energy: -74.937212 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -190.856553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.856553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.856553 (E_RNA) where: Base-Base interactions energy: -122.407 where: short stacking energy: -55.226 Base-Backbone interact. energy: -0.010 local terms energy: -68.439405 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -17.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -157.148024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.148024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.148024 (E_RNA) where: Base-Base interactions energy: -101.345 where: short stacking energy: -42.505 Base-Backbone interact. energy: -0.126 local terms energy: -55.676283 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -10.430 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: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -97.923894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.923894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.923894 (E_RNA) where: Base-Base interactions energy: -51.936 where: short stacking energy: -19.699 Base-Backbone interact. energy: 0.035 local terms energy: -46.022784 where: bonds (distance) C4'-P energy: -7.697 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: 0.023 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: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -141.348900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.348900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.348900 (E_RNA) where: Base-Base interactions energy: -84.995 where: short stacking energy: -41.220 Base-Backbone interact. energy: -0.210 local terms energy: -56.143231 where: bonds (distance) C4'-P energy: -8.872 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -82.406811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.406811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.406811 (E_RNA) where: Base-Base interactions energy: -40.315 where: short stacking energy: -25.402 Base-Backbone interact. energy: -0.342 local terms energy: -41.750273 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -6.344 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: 2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -78.800100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.800100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.800100 (E_RNA) where: Base-Base interactions energy: -30.315 where: short stacking energy: -29.903 Base-Backbone interact. energy: -0.134 local terms energy: -48.350645 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -10.351 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: 0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -223.023191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.023191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.023191 (E_RNA) where: Base-Base interactions energy: -151.741 where: short stacking energy: -62.369 Base-Backbone interact. energy: -0.103 local terms energy: -71.179358 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -19.899 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: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -223.240151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.240151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.240151 (E_RNA) where: Base-Base interactions energy: -152.565 where: short stacking energy: -69.124 Base-Backbone interact. energy: -0.180 local terms energy: -70.494895 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -16.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -217.463962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.463962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.463962 (E_RNA) where: Base-Base interactions energy: -149.075 where: short stacking energy: -64.744 Base-Backbone interact. energy: -0.104 local terms energy: -68.284947 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -2.717 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -199.830817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.830817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.830817 (E_RNA) where: Base-Base interactions energy: -129.937 where: short stacking energy: -63.044 Base-Backbone interact. energy: -0.003 local terms energy: -69.890681 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -19.784 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -185.064722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.064722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.064722 (E_RNA) where: Base-Base interactions energy: -114.839 where: short stacking energy: -49.504 Base-Backbone interact. energy: 0.195 local terms energy: -70.420200 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -10.475 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: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -180.976482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.976482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.976482 (E_RNA) where: Base-Base interactions energy: -122.256 where: short stacking energy: -53.528 Base-Backbone interact. energy: -0.124 local terms energy: -58.596622 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -10.728 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: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -111.781220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.781220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.781220 (E_RNA) where: Base-Base interactions energy: -70.982 where: short stacking energy: -36.644 Base-Backbone interact. energy: 0.392 local terms energy: -41.191148 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -7.316 flat angles P-C4'-P energy: -1.687 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -170.904517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.904517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.904517 (E_RNA) where: Base-Base interactions energy: -109.136 where: short stacking energy: -50.798 Base-Backbone interact. energy: -0.001 local terms energy: -61.767078 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -10.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -79.950568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.950568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.950568 (E_RNA) where: Base-Base interactions energy: -32.219 where: short stacking energy: -23.559 Base-Backbone interact. energy: -0.267 local terms energy: -47.463898 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -5.812 tors. eta vs tors. theta energy: 2.095 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: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -78.775608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.775608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.775608 (E_RNA) where: Base-Base interactions energy: -25.358 where: short stacking energy: -24.495 Base-Backbone interact. energy: -0.034 local terms energy: -53.383613 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -234.636226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.636226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.636226 (E_RNA) where: Base-Base interactions energy: -155.166 where: short stacking energy: -74.802 Base-Backbone interact. energy: -0.021 local terms energy: -79.449704 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -229.275827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.275827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.275827 (E_RNA) where: Base-Base interactions energy: -151.897 where: short stacking energy: -65.236 Base-Backbone interact. energy: -0.296 local terms energy: -77.083228 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -14.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -203.205606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.205606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.205606 (E_RNA) where: Base-Base interactions energy: -132.791 where: short stacking energy: -66.431 Base-Backbone interact. energy: -0.437 local terms energy: -69.977383 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -198.473371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.473371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.473371 (E_RNA) where: Base-Base interactions energy: -129.861 where: short stacking energy: -65.662 Base-Backbone interact. energy: -0.017 local terms energy: -68.596169 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -13.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -197.027562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.027562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.027562 (E_RNA) where: Base-Base interactions energy: -124.125 where: short stacking energy: -58.712 Base-Backbone interact. energy: -0.314 local terms energy: -72.589306 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -188.741699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.741699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.741699 (E_RNA) where: Base-Base interactions energy: -121.738 where: short stacking energy: -49.976 Base-Backbone interact. energy: -0.125 local terms energy: -66.878713 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -12.393 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: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -177.768122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.768122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.768122 (E_RNA) where: Base-Base interactions energy: -123.964 where: short stacking energy: -59.146 Base-Backbone interact. energy: -0.973 local terms energy: -52.831505 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -3.275 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -104.827595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.827595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.827595 (E_RNA) where: Base-Base interactions energy: -45.737 where: short stacking energy: -37.935 Base-Backbone interact. energy: -0.022 local terms energy: -59.069305 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -7.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -89.642537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.642537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.642537 (E_RNA) where: Base-Base interactions energy: -36.357 where: short stacking energy: -24.196 Base-Backbone interact. energy: -0.258 local terms energy: -53.026869 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -86.645496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.645496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.645496 (E_RNA) where: Base-Base interactions energy: -31.659 where: short stacking energy: -31.637 Base-Backbone interact. energy: 0.514 local terms energy: -55.500274 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -9.902 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: 225 Temperature: 0.900000 Total energy: -238.716522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.716522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.716522 (E_RNA) where: Base-Base interactions energy: -163.180 where: short stacking energy: -70.776 Base-Backbone interact. energy: -0.277 local terms energy: -75.259910 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -20.794 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: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -218.857202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.857202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.857202 (E_RNA) where: Base-Base interactions energy: -152.062 where: short stacking energy: -63.328 Base-Backbone interact. energy: -0.219 local terms energy: -66.576308 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -12.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -193.772773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.772773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.772773 (E_RNA) where: Base-Base interactions energy: -126.058 where: short stacking energy: -55.132 Base-Backbone interact. energy: -0.020 local terms energy: -67.694264 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -2.944 tors. eta vs tors. theta energy: -15.707 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: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -190.219997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.219997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.219997 (E_RNA) where: Base-Base interactions energy: -118.000 where: short stacking energy: -44.104 Base-Backbone interact. energy: -0.087 local terms energy: -72.132932 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -16.068 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: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -212.207845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.207845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.207845 (E_RNA) where: Base-Base interactions energy: -132.321 where: short stacking energy: -60.391 Base-Backbone interact. energy: -0.042 local terms energy: -79.844758 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -18.716 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: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -179.666088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.666088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.666088 (E_RNA) where: Base-Base interactions energy: -121.055 where: short stacking energy: -45.076 Base-Backbone interact. energy: -0.103 local terms energy: -58.508301 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -11.398 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -14.184 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: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -165.058897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.058897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.058897 (E_RNA) where: Base-Base interactions energy: -107.918 where: short stacking energy: -45.671 Base-Backbone interact. energy: -0.152 local terms energy: -56.988279 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -7.381 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -9.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -98.279252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.279252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.279252 (E_RNA) where: Base-Base interactions energy: -41.597 where: short stacking energy: -21.118 Base-Backbone interact. energy: -0.503 local terms energy: -56.179397 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -7.882 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -93.537030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.537030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.537030 (E_RNA) where: Base-Base interactions energy: -46.305 where: short stacking energy: -19.431 Base-Backbone interact. energy: -0.168 local terms energy: -47.063338 where: bonds (distance) C4'-P energy: -9.667 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: 0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -83.108087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.108087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.108087 (E_RNA) where: Base-Base interactions energy: -42.964 where: short stacking energy: -30.837 Base-Backbone interact. energy: -0.007 local terms energy: -40.136383 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -7.413 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: 0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -224.460731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.460731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.460731 (E_RNA) where: Base-Base interactions energy: -150.086 where: short stacking energy: -60.041 Base-Backbone interact. energy: -0.461 local terms energy: -73.913326 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -218.817525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.817525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.817525 (E_RNA) where: Base-Base interactions energy: -145.123 where: short stacking energy: -60.376 Base-Backbone interact. energy: -0.339 local terms energy: -73.355607 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -15.909 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: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -201.199294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.199294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.199294 (E_RNA) where: Base-Base interactions energy: -133.030 where: short stacking energy: -56.591 Base-Backbone interact. energy: 0.730 local terms energy: -68.899215 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -198.476526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.476526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.476526 (E_RNA) where: Base-Base interactions energy: -127.630 where: short stacking energy: -60.813 Base-Backbone interact. energy: -0.087 local terms energy: -70.758793 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -18.957 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: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -198.069440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.069440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.069440 (E_RNA) where: Base-Base interactions energy: -127.776 where: short stacking energy: -58.004 Base-Backbone interact. energy: -0.907 local terms energy: -69.387085 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -17.569 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: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -193.778120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.778120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.778120 (E_RNA) where: Base-Base interactions energy: -123.597 where: short stacking energy: -57.571 Base-Backbone interact. energy: -0.107 local terms energy: -70.074703 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -177.821474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.821474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.821474 (E_RNA) where: Base-Base interactions energy: -125.097 where: short stacking energy: -57.726 Base-Backbone interact. energy: -0.109 local terms energy: -52.615613 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -102.293798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.293798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.293798 (E_RNA) where: Base-Base interactions energy: -39.660 where: short stacking energy: -39.660 Base-Backbone interact. energy: -0.276 local terms energy: -62.357685 where: bonds (distance) C4'-P energy: -9.973 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -10.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -94.344913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.344913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.344913 (E_RNA) where: Base-Base interactions energy: -38.859 where: short stacking energy: -37.402 Base-Backbone interact. energy: -0.354 local terms energy: -55.131099 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -81.064065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.064065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.064065 (E_RNA) where: Base-Base interactions energy: -35.724 where: short stacking energy: -26.305 Base-Backbone interact. energy: -0.656 local terms energy: -44.683239 where: bonds (distance) C4'-P energy: -9.778 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: 2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -232.799449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.799449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.799449 (E_RNA) where: Base-Base interactions energy: -154.998 where: short stacking energy: -66.468 Base-Backbone interact. energy: -0.105 local terms energy: -77.696323 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -11.839 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -209.681760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.681760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.681760 (E_RNA) where: Base-Base interactions energy: -138.362 where: short stacking energy: -65.634 Base-Backbone interact. energy: -0.002 local terms energy: -71.318616 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -217.314048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.314048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.314048 (E_RNA) where: Base-Base interactions energy: -149.439 where: short stacking energy: -65.753 Base-Backbone interact. energy: -0.590 local terms energy: -67.284815 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -205.769101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.769101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.769101 (E_RNA) where: Base-Base interactions energy: -132.097 where: short stacking energy: -64.562 Base-Backbone interact. energy: -0.588 local terms energy: -73.083313 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -189.465633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.465633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.465633 (E_RNA) where: Base-Base interactions energy: -122.993 where: short stacking energy: -51.794 Base-Backbone interact. energy: -0.014 local terms energy: -66.458604 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -187.687144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.687144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.687144 (E_RNA) where: Base-Base interactions energy: -114.405 where: short stacking energy: -56.385 Base-Backbone interact. energy: -0.001 local terms energy: -73.281393 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -171.595940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.595940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.595940 (E_RNA) where: Base-Base interactions energy: -111.223 where: short stacking energy: -50.799 Base-Backbone interact. energy: -0.283 local terms energy: -60.089824 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -3.074 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -101.529169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.529169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.529169 (E_RNA) where: Base-Base interactions energy: -42.236 where: short stacking energy: -39.591 Base-Backbone interact. energy: 0.588 local terms energy: -59.881556 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -95.890083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.890083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.890083 (E_RNA) where: Base-Base interactions energy: -39.310 where: short stacking energy: -35.303 Base-Backbone interact. energy: -0.223 local terms energy: -56.357521 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -76.484704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.484704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.484704 (E_RNA) where: Base-Base interactions energy: -36.860 where: short stacking energy: -6.792 Base-Backbone interact. energy: -0.139 local terms energy: -39.485349 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -8.767 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: 4.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -217.710767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.710767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.710767 (E_RNA) where: Base-Base interactions energy: -137.845 where: short stacking energy: -62.250 Base-Backbone interact. energy: -0.384 local terms energy: -79.481089 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -19.274 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: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -225.362575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.362575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.362575 (E_RNA) where: Base-Base interactions energy: -153.082 where: short stacking energy: -65.678 Base-Backbone interact. energy: 0.154 local terms energy: -72.435112 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -15.156 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: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -210.994688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.994688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.994688 (E_RNA) where: Base-Base interactions energy: -146.684 where: short stacking energy: -65.303 Base-Backbone interact. energy: -0.159 local terms energy: -64.151721 where: bonds (distance) C4'-P energy: -9.765 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -202.331773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.331773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.331773 (E_RNA) where: Base-Base interactions energy: -131.414 where: short stacking energy: -59.003 Base-Backbone interact. energy: -0.002 local terms energy: -70.916475 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -190.193457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.193457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.193457 (E_RNA) where: Base-Base interactions energy: -116.008 where: short stacking energy: -64.600 Base-Backbone interact. energy: -0.001 local terms energy: -74.183894 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -179.262516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.262516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.262516 (E_RNA) where: Base-Base interactions energy: -116.693 where: short stacking energy: -57.612 Base-Backbone interact. energy: -0.692 local terms energy: -61.877895 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: 1.376 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -176.596529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.596529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.596529 (E_RNA) where: Base-Base interactions energy: -110.278 where: short stacking energy: -50.486 Base-Backbone interact. energy: -0.030 local terms energy: -66.288344 where: bonds (distance) C4'-P energy: -9.961 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -93.859772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.859772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.859772 (E_RNA) where: Base-Base interactions energy: -40.625 where: short stacking energy: -37.660 Base-Backbone interact. energy: -0.213 local terms energy: -53.022650 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -7.619 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -92.292861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.292861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.292861 (E_RNA) where: Base-Base interactions energy: -46.365 where: short stacking energy: -27.887 Base-Backbone interact. energy: -0.818 local terms energy: -45.109623 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -8.427 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -84.126397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.126397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.126397 (E_RNA) where: Base-Base interactions energy: -31.284 where: short stacking energy: -29.679 Base-Backbone interact. energy: -0.162 local terms energy: -52.680750 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -4.391 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: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -214.907117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.907117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.907117 (E_RNA) where: Base-Base interactions energy: -134.686 where: short stacking energy: -67.962 Base-Backbone interact. energy: -0.144 local terms energy: -80.077068 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -217.776615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.776615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.776615 (E_RNA) where: Base-Base interactions energy: -144.645 where: short stacking energy: -62.677 Base-Backbone interact. energy: 0.132 local terms energy: -73.263421 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -218.193709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.193709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.193709 (E_RNA) where: Base-Base interactions energy: -148.602 where: short stacking energy: -64.270 Base-Backbone interact. energy: -0.047 local terms energy: -69.544227 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -4.704 tors. eta vs tors. theta energy: -20.094 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: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -207.152542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.152542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.152542 (E_RNA) where: Base-Base interactions energy: -136.662 where: short stacking energy: -63.678 Base-Backbone interact. energy: -0.002 local terms energy: -70.488724 where: bonds (distance) C4'-P energy: -9.986 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -188.969068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.969068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.969068 (E_RNA) where: Base-Base interactions energy: -123.061 where: short stacking energy: -55.411 Base-Backbone interact. energy: -0.093 local terms energy: -65.814086 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -196.554888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.554888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.554888 (E_RNA) where: Base-Base interactions energy: -121.717 where: short stacking energy: -58.867 Base-Backbone interact. energy: -0.033 local terms energy: -74.804800 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -15.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -184.263787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.263787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.263787 (E_RNA) where: Base-Base interactions energy: -115.912 where: short stacking energy: -56.513 Base-Backbone interact. energy: -0.084 local terms energy: -68.267478 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -12.308 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: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -90.493469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.493469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.493469 (E_RNA) where: Base-Base interactions energy: -49.019 where: short stacking energy: -37.763 Base-Backbone interact. energy: -0.143 local terms energy: -41.331543 where: bonds (distance) C4'-P energy: -4.614 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -93.950135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.950135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.950135 (E_RNA) where: Base-Base interactions energy: -49.967 where: short stacking energy: -22.859 Base-Backbone interact. energy: -0.888 local terms energy: -43.095960 where: bonds (distance) C4'-P energy: -8.836 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -10.577 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: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -82.296146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.296146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.296146 (E_RNA) where: Base-Base interactions energy: -26.661 where: short stacking energy: -23.493 Base-Backbone interact. energy: -0.054 local terms energy: -55.581683 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -1.309 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: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -216.757415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.757415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.757415 (E_RNA) where: Base-Base interactions energy: -141.303 where: short stacking energy: -61.021 Base-Backbone interact. energy: -0.426 local terms energy: -75.028078 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -227.800842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.800842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.800842 (E_RNA) where: Base-Base interactions energy: -152.983 where: short stacking energy: -70.013 Base-Backbone interact. energy: -0.075 local terms energy: -74.742705 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -211.696654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.696654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.696654 (E_RNA) where: Base-Base interactions energy: -145.021 where: short stacking energy: -57.875 Base-Backbone interact. energy: -0.126 local terms energy: -66.549381 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -10.602 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -17.146 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: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -183.574411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.574411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.574411 (E_RNA) where: Base-Base interactions energy: -116.253 where: short stacking energy: -56.626 Base-Backbone interact. energy: -1.019 local terms energy: -66.302071 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -186.830123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.830123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.830123 (E_RNA) where: Base-Base interactions energy: -115.428 where: short stacking energy: -55.731 Base-Backbone interact. energy: 0.418 local terms energy: -71.820597 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -176.149743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.149743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.149743 (E_RNA) where: Base-Base interactions energy: -114.672 where: short stacking energy: -53.797 Base-Backbone interact. energy: -0.034 local terms energy: -61.444407 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -11.484 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -14.599 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: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -182.266538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.266538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.266538 (E_RNA) where: Base-Base interactions energy: -115.324 where: short stacking energy: -56.401 Base-Backbone interact. energy: -0.025 local terms energy: -66.918194 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -100.576762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.576762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.576762 (E_RNA) where: Base-Base interactions energy: -38.864 where: short stacking energy: -38.366 Base-Backbone interact. energy: -0.014 local terms energy: -61.698790 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -7.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -100.320682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.320682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.320682 (E_RNA) where: Base-Base interactions energy: -58.095 where: short stacking energy: -16.415 Base-Backbone interact. energy: -0.415 local terms energy: -41.810144 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -8.713 flat angles P-C4'-P energy: -4.118 tors. eta vs tors. theta energy: 5.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -77.549235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.549235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.549235 (E_RNA) where: Base-Base interactions energy: -26.406 where: short stacking energy: -13.210 Base-Backbone interact. energy: -0.453 local terms energy: -50.690285 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: 1.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -223.587151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.587151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.587151 (E_RNA) where: Base-Base interactions energy: -148.054 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.077 local terms energy: -75.456882 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -208.299870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.299870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.299870 (E_RNA) where: Base-Base interactions energy: -144.163 where: short stacking energy: -56.798 Base-Backbone interact. energy: -0.160 local terms energy: -63.976171 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -207.845999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.845999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.845999 (E_RNA) where: Base-Base interactions energy: -139.425 where: short stacking energy: -67.388 Base-Backbone interact. energy: 0.800 local terms energy: -69.220898 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -9.775 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -195.875466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.875466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.875466 (E_RNA) where: Base-Base interactions energy: -127.110 where: short stacking energy: -51.463 Base-Backbone interact. energy: -0.122 local terms energy: -68.642754 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -10.636 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: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -195.640337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.640337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.640337 (E_RNA) where: Base-Base interactions energy: -122.158 where: short stacking energy: -60.415 Base-Backbone interact. energy: -0.806 local terms energy: -72.675533 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -13.236 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: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -189.756998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.756998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.756998 (E_RNA) where: Base-Base interactions energy: -128.223 where: short stacking energy: -53.878 Base-Backbone interact. energy: -0.851 local terms energy: -60.682487 where: bonds (distance) C4'-P energy: -12.212 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -4.359 tors. eta vs tors. theta energy: -14.899 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: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -168.965215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.965215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.965215 (E_RNA) where: Base-Base interactions energy: -104.864 where: short stacking energy: -41.973 Base-Backbone interact. energy: 0.844 local terms energy: -64.945194 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -88.333130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.333130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.333130 (E_RNA) where: Base-Base interactions energy: -34.998 where: short stacking energy: -34.998 Base-Backbone interact. energy: -0.064 local terms energy: -53.271532 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -6.180 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -91.158375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.158375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.158375 (E_RNA) where: Base-Base interactions energy: -35.853 where: short stacking energy: -21.589 Base-Backbone interact. energy: -0.107 local terms energy: -55.198262 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -82.246989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.246989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.246989 (E_RNA) where: Base-Base interactions energy: -33.113 where: short stacking energy: -33.113 Base-Backbone interact. energy: -0.049 local terms energy: -49.085156 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -222.076585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.076585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.076585 (E_RNA) where: Base-Base interactions energy: -138.444 where: short stacking energy: -70.449 Base-Backbone interact. energy: -0.012 local terms energy: -83.620305 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -218.616602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.616602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.616602 (E_RNA) where: Base-Base interactions energy: -148.037 where: short stacking energy: -66.265 Base-Backbone interact. energy: -0.316 local terms energy: -70.262896 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -188.841123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.841123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.841123 (E_RNA) where: Base-Base interactions energy: -121.018 where: short stacking energy: -56.488 Base-Backbone interact. energy: -0.359 local terms energy: -67.463845 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -203.263047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.263047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.263047 (E_RNA) where: Base-Base interactions energy: -130.071 where: short stacking energy: -59.662 Base-Backbone interact. energy: -0.096 local terms energy: -73.096598 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -16.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -197.421322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.421322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.421322 (E_RNA) where: Base-Base interactions energy: -131.830 where: short stacking energy: -50.263 Base-Backbone interact. energy: 1.044 local terms energy: -66.635110 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -14.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -167.717285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.717285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.717285 (E_RNA) where: Base-Base interactions energy: -104.087 where: short stacking energy: -44.713 Base-Backbone interact. energy: -0.100 local terms energy: -63.530065 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -7.344 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: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -169.753367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.753367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.753367 (E_RNA) where: Base-Base interactions energy: -100.885 where: short stacking energy: -50.150 Base-Backbone interact. energy: -0.005 local terms energy: -68.863209 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -98.054732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.054732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.054732 (E_RNA) where: Base-Base interactions energy: -42.347 where: short stacking energy: -40.321 Base-Backbone interact. energy: -0.151 local terms energy: -55.556564 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -78.078063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.078063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.078063 (E_RNA) where: Base-Base interactions energy: -26.023 where: short stacking energy: -17.850 Base-Backbone interact. energy: -0.127 local terms energy: -51.928180 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -8.898 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: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -81.924222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.924222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.924222 (E_RNA) where: Base-Base interactions energy: -26.980 where: short stacking energy: -26.980 Base-Backbone interact. energy: -0.132 local terms energy: -54.812067 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -220.422421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.422421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.422421 (E_RNA) where: Base-Base interactions energy: -143.697 where: short stacking energy: -67.814 Base-Backbone interact. energy: -0.044 local terms energy: -76.681980 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -222.129256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.129256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.129256 (E_RNA) where: Base-Base interactions energy: -150.121 where: short stacking energy: -61.745 Base-Backbone interact. energy: -0.076 local terms energy: -71.932253 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -198.792484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.792484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.792484 (E_RNA) where: Base-Base interactions energy: -125.656 where: short stacking energy: -54.373 Base-Backbone interact. energy: -0.556 local terms energy: -72.580473 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -185.515754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.515754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.515754 (E_RNA) where: Base-Base interactions energy: -110.142 where: short stacking energy: -48.793 Base-Backbone interact. energy: -0.061 local terms energy: -75.313118 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -13.036 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: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -178.716557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.716557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.716557 (E_RNA) where: Base-Base interactions energy: -120.066 where: short stacking energy: -49.565 Base-Backbone interact. energy: -0.255 local terms energy: -58.395653 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -6.527 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: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -149.885926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.885926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.885926 (E_RNA) where: Base-Base interactions energy: -90.998 where: short stacking energy: -42.841 Base-Backbone interact. energy: -0.034 local terms energy: -58.854769 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -155.265696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.265696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.265696 (E_RNA) where: Base-Base interactions energy: -92.292 where: short stacking energy: -49.103 Base-Backbone interact. energy: -0.696 local terms energy: -62.277908 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -11.438 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: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -88.595602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.595602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.595602 (E_RNA) where: Base-Base interactions energy: -37.663 where: short stacking energy: -26.824 Base-Backbone interact. energy: -0.065 local terms energy: -50.868203 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -9.999 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -11.420 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: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -83.435278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.435278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.435278 (E_RNA) where: Base-Base interactions energy: -31.322 where: short stacking energy: -31.322 Base-Backbone interact. energy: -0.069 local terms energy: -52.043703 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -87.983577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.983577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.983577 (E_RNA) where: Base-Base interactions energy: -40.794 where: short stacking energy: -38.317 Base-Backbone interact. energy: -0.057 local terms energy: -47.132536 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -9.965 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -211.523382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.523382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.523382 (E_RNA) where: Base-Base interactions energy: -134.299 where: short stacking energy: -67.229 Base-Backbone interact. energy: 0.395 local terms energy: -77.619340 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -14.999 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: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -214.393776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.393776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.393776 (E_RNA) where: Base-Base interactions energy: -140.390 where: short stacking energy: -65.000 Base-Backbone interact. energy: -0.253 local terms energy: -73.750715 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -21.472 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: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -197.314464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.314464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.314464 (E_RNA) where: Base-Base interactions energy: -124.822 where: short stacking energy: -55.780 Base-Backbone interact. energy: -0.508 local terms energy: -71.984869 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -8.320 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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -198.986624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.986624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.986624 (E_RNA) where: Base-Base interactions energy: -132.688 where: short stacking energy: -51.079 Base-Backbone interact. energy: -0.010 local terms energy: -66.288497 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -187.440333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.440333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.440333 (E_RNA) where: Base-Base interactions energy: -122.412 where: short stacking energy: -50.895 Base-Backbone interact. energy: -0.164 local terms energy: -64.863985 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -171.678962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.678962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.678962 (E_RNA) where: Base-Base interactions energy: -111.880 where: short stacking energy: -48.353 Base-Backbone interact. energy: -0.017 local terms energy: -59.782137 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -7.969 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: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -140.789461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.789461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.789461 (E_RNA) where: Base-Base interactions energy: -94.128 where: short stacking energy: -35.971 Base-Backbone interact. energy: 0.092 local terms energy: -46.752992 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -7.755 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -3.392 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: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -100.259291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.259291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.259291 (E_RNA) where: Base-Base interactions energy: -40.908 where: short stacking energy: -36.045 Base-Backbone interact. energy: -0.115 local terms energy: -59.236741 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -102.446566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.446566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.446566 (E_RNA) where: Base-Base interactions energy: -35.736 where: short stacking energy: -35.736 Base-Backbone interact. energy: -0.001 local terms energy: -66.709810 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -76.232419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.232419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.232419 (E_RNA) where: Base-Base interactions energy: -34.394 where: short stacking energy: -20.133 Base-Backbone interact. energy: -0.576 local terms energy: -41.262923 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -2.422 tors. eta vs tors. theta energy: 1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -210.199373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.199373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.199373 (E_RNA) where: Base-Base interactions energy: -127.451 where: short stacking energy: -64.340 Base-Backbone interact. energy: -0.037 local terms energy: -82.710974 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -221.821458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.821458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.821458 (E_RNA) where: Base-Base interactions energy: -148.468 where: short stacking energy: -70.253 Base-Backbone interact. energy: -0.209 local terms energy: -73.144452 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -214.339525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.339525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.339525 (E_RNA) where: Base-Base interactions energy: -143.457 where: short stacking energy: -56.587 Base-Backbone interact. energy: -0.025 local terms energy: -70.857676 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -15.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -198.951479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.951479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.951479 (E_RNA) where: Base-Base interactions energy: -128.138 where: short stacking energy: -52.147 Base-Backbone interact. energy: -0.481 local terms energy: -70.332943 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -189.058573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.058573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.058573 (E_RNA) where: Base-Base interactions energy: -132.658 where: short stacking energy: -59.888 Base-Backbone interact. energy: 0.228 local terms energy: -56.628738 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -11.265 flat angles C4'-P-C4' energy: -9.784 flat angles P-C4'-P energy: -4.518 tors. eta vs tors. theta energy: -15.747 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -181.655055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.655055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.655055 (E_RNA) where: Base-Base interactions energy: -109.867 where: short stacking energy: -60.347 Base-Backbone interact. energy: -0.006 local terms energy: -71.781725 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -10.672 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: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -152.648134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.648134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.648134 (E_RNA) where: Base-Base interactions energy: -88.091 where: short stacking energy: -40.931 Base-Backbone interact. energy: -0.132 local terms energy: -64.424999 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -14.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -98.960397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.960397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.960397 (E_RNA) where: Base-Base interactions energy: -50.381 where: short stacking energy: -39.889 Base-Backbone interact. energy: -0.113 local terms energy: -48.465566 where: bonds (distance) C4'-P energy: -11.161 bonds (distance) P-C4' energy: -11.699 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -93.724552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.724552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.724552 (E_RNA) where: Base-Base interactions energy: -50.965 where: short stacking energy: -38.744 Base-Backbone interact. energy: -0.064 local terms energy: -42.696036 where: bonds (distance) C4'-P energy: -4.881 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -79.364838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.364838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.364838 (E_RNA) where: Base-Base interactions energy: -31.735 where: short stacking energy: -28.021 Base-Backbone interact. energy: 1.099 local terms energy: -48.728452 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -216.867368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.867368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.867368 (E_RNA) where: Base-Base interactions energy: -134.242 where: short stacking energy: -67.613 Base-Backbone interact. energy: -0.000 local terms energy: -82.625049 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -212.364306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.364306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.364306 (E_RNA) where: Base-Base interactions energy: -153.859 where: short stacking energy: -69.716 Base-Backbone interact. energy: 0.582 local terms energy: -59.087590 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -205.533617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.533617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.533617 (E_RNA) where: Base-Base interactions energy: -141.344 where: short stacking energy: -63.011 Base-Backbone interact. energy: -0.005 local terms energy: -64.185120 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -15.275 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: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -201.929036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.929036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.929036 (E_RNA) where: Base-Base interactions energy: -130.921 where: short stacking energy: -65.338 Base-Backbone interact. energy: -0.021 local terms energy: -70.986841 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -17.442 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: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -189.604635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.604635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.604635 (E_RNA) where: Base-Base interactions energy: -124.020 where: short stacking energy: -54.907 Base-Backbone interact. energy: 0.054 local terms energy: -65.638464 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -170.042501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.042501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.042501 (E_RNA) where: Base-Base interactions energy: -115.934 where: short stacking energy: -52.118 Base-Backbone interact. energy: -0.016 local terms energy: -54.092620 where: bonds (distance) C4'-P energy: -10.027 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -10.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -154.865883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.865883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.865883 (E_RNA) where: Base-Base interactions energy: -87.310 where: short stacking energy: -43.925 Base-Backbone interact. energy: -0.564 local terms energy: -66.991707 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -9.693 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: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -90.063316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.063316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.063316 (E_RNA) where: Base-Base interactions energy: -42.924 where: short stacking energy: -41.716 Base-Backbone interact. energy: -0.118 local terms energy: -47.021678 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -7.774 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -99.254375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.254375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.254375 (E_RNA) where: Base-Base interactions energy: -37.176 where: short stacking energy: -34.694 Base-Backbone interact. energy: -0.299 local terms energy: -61.778630 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -83.762178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.762178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.762178 (E_RNA) where: Base-Base interactions energy: -33.287 where: short stacking energy: -29.165 Base-Backbone interact. energy: 0.232 local terms energy: -50.707027 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -2.600 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -218.228468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.228468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.228468 (E_RNA) where: Base-Base interactions energy: -139.062 where: short stacking energy: -68.193 Base-Backbone interact. energy: -0.001 local terms energy: -79.165460 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -211.158803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.158803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.158803 (E_RNA) where: Base-Base interactions energy: -138.261 where: short stacking energy: -60.175 Base-Backbone interact. energy: -0.251 local terms energy: -72.646298 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -16.082 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: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -208.304442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.304442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.304442 (E_RNA) where: Base-Base interactions energy: -137.744 where: short stacking energy: -58.388 Base-Backbone interact. energy: -0.046 local terms energy: -70.514315 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -217.582269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.582269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.582269 (E_RNA) where: Base-Base interactions energy: -149.513 where: short stacking energy: -58.118 Base-Backbone interact. energy: -0.003 local terms energy: -68.065732 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -202.228819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.228819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.228819 (E_RNA) where: Base-Base interactions energy: -131.611 where: short stacking energy: -51.140 Base-Backbone interact. energy: -0.104 local terms energy: -70.513199 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -160.470455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.470455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.470455 (E_RNA) where: Base-Base interactions energy: -93.960 where: short stacking energy: -52.158 Base-Backbone interact. energy: -0.088 local terms energy: -66.422599 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -14.287 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: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -175.361516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.361516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.361516 (E_RNA) where: Base-Base interactions energy: -113.021 where: short stacking energy: -49.725 Base-Backbone interact. energy: -0.693 local terms energy: -61.647625 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -10.909 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -83.790814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.790814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.790814 (E_RNA) where: Base-Base interactions energy: -31.812 where: short stacking energy: -31.912 Base-Backbone interact. energy: -0.326 local terms energy: -51.653169 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -10.036 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -80.817059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.817059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.817059 (E_RNA) where: Base-Base interactions energy: -37.454 where: short stacking energy: -29.651 Base-Backbone interact. energy: -0.138 local terms energy: -43.224966 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -9.158 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: 1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -84.705462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.705462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.705462 (E_RNA) where: Base-Base interactions energy: -37.960 where: short stacking energy: -37.960 Base-Backbone interact. energy: 0.054 local terms energy: -46.799922 where: bonds (distance) C4'-P energy: -7.130 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -2.617 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -236.921097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.921097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.921097 (E_RNA) where: Base-Base interactions energy: -154.797 where: short stacking energy: -72.991 Base-Backbone interact. energy: -0.020 local terms energy: -82.103590 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -225.855627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.855627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.855627 (E_RNA) where: Base-Base interactions energy: -158.585 where: short stacking energy: -71.268 Base-Backbone interact. energy: -0.124 local terms energy: -67.146829 where: bonds (distance) C4'-P energy: -10.470 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -202.080247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.080247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.080247 (E_RNA) where: Base-Base interactions energy: -134.677 where: short stacking energy: -54.843 Base-Backbone interact. energy: -0.283 local terms energy: -67.119535 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -10.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -200.154195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.154195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.154195 (E_RNA) where: Base-Base interactions energy: -120.946 where: short stacking energy: -50.330 Base-Backbone interact. energy: -0.107 local terms energy: -79.100761 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -15.168 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: 238 Temperature: 1.100000 Total energy: -185.283877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.283877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.283877 (E_RNA) where: Base-Base interactions energy: -122.318 where: short stacking energy: -47.540 Base-Backbone interact. energy: -0.070 local terms energy: -62.895508 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: -13.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -148.286124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.286124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.286124 (E_RNA) where: Base-Base interactions energy: -90.854 where: short stacking energy: -43.371 Base-Backbone interact. energy: 0.546 local terms energy: -57.978261 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -185.767114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.767114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.767114 (E_RNA) where: Base-Base interactions energy: -123.021 where: short stacking energy: -47.333 Base-Backbone interact. energy: -0.021 local terms energy: -62.725573 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -10.340 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -10.890 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: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -80.002504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.002504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.002504 (E_RNA) where: Base-Base interactions energy: -29.875 where: short stacking energy: -25.445 Base-Backbone interact. energy: -0.923 local terms energy: -49.204507 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -81.552013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.552013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.552013 (E_RNA) where: Base-Base interactions energy: -35.484 where: short stacking energy: -15.761 Base-Backbone interact. energy: -0.427 local terms energy: -45.641613 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: 4.460 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: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -83.336521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.336521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.336521 (E_RNA) where: Base-Base interactions energy: -33.265 where: short stacking energy: -28.674 Base-Backbone interact. energy: -0.027 local terms energy: -50.043697 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -224.678612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.678612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.678612 (E_RNA) where: Base-Base interactions energy: -155.490 where: short stacking energy: -71.507 Base-Backbone interact. energy: -0.038 local terms energy: -69.150260 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -2.954 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -217.665421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.665421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.665421 (E_RNA) where: Base-Base interactions energy: -154.347 where: short stacking energy: -66.715 Base-Backbone interact. energy: -0.212 local terms energy: -63.106183 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -5.299 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: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -215.233974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.233974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.233974 (E_RNA) where: Base-Base interactions energy: -144.682 where: short stacking energy: -60.469 Base-Backbone interact. energy: -0.424 local terms energy: -70.127947 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -167.853642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.853642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.853642 (E_RNA) where: Base-Base interactions energy: -96.021 where: short stacking energy: -44.193 Base-Backbone interact. energy: -0.195 local terms energy: -71.638385 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -191.242683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.242683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.242683 (E_RNA) where: Base-Base interactions energy: -120.035 where: short stacking energy: -57.725 Base-Backbone interact. energy: 0.089 local terms energy: -71.296760 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -186.629587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.629587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.629587 (E_RNA) where: Base-Base interactions energy: -120.270 where: short stacking energy: -44.169 Base-Backbone interact. energy: -0.209 local terms energy: -66.150406 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -13.396 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: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -155.114932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.114932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.114932 (E_RNA) where: Base-Base interactions energy: -95.061 where: short stacking energy: -46.164 Base-Backbone interact. energy: 0.124 local terms energy: -60.177467 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -7.356 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: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -103.694190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.694190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.694190 (E_RNA) where: Base-Base interactions energy: -49.525 where: short stacking energy: -19.955 Base-Backbone interact. energy: -0.138 local terms energy: -54.031081 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -86.933403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.933403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.933403 (E_RNA) where: Base-Base interactions energy: -35.853 where: short stacking energy: -32.409 Base-Backbone interact. energy: -0.326 local terms energy: -50.755162 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -6.732 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: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -79.496534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.496534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.496534 (E_RNA) where: Base-Base interactions energy: -36.376 where: short stacking energy: -36.376 Base-Backbone interact. energy: -0.072 local terms energy: -43.047818 where: bonds (distance) C4'-P energy: -4.431 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -0.138 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: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -218.663695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.663695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.663695 (E_RNA) where: Base-Base interactions energy: -151.081 where: short stacking energy: -60.936 Base-Backbone interact. energy: -0.173 local terms energy: -67.409274 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -16.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -224.666280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.666280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.666280 (E_RNA) where: Base-Base interactions energy: -152.229 where: short stacking energy: -64.685 Base-Backbone interact. energy: -0.079 local terms energy: -72.358310 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -5.764 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: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -203.718204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.718204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.718204 (E_RNA) where: Base-Base interactions energy: -130.094 where: short stacking energy: -50.961 Base-Backbone interact. energy: -0.005 local terms energy: -73.619157 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -213.377860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.377860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.377860 (E_RNA) where: Base-Base interactions energy: -147.633 where: short stacking energy: -57.506 Base-Backbone interact. energy: -0.028 local terms energy: -65.716788 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -201.107259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.107259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.107259 (E_RNA) where: Base-Base interactions energy: -139.642 where: short stacking energy: -56.775 Base-Backbone interact. energy: -0.568 local terms energy: -60.897328 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -9.997 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: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -194.708104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.708104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.708104 (E_RNA) where: Base-Base interactions energy: -141.750 where: short stacking energy: -67.631 Base-Backbone interact. energy: -0.021 local terms energy: -52.937265 where: bonds (distance) C4'-P energy: -9.447 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -153.976849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.976849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.976849 (E_RNA) where: Base-Base interactions energy: -100.891 where: short stacking energy: -53.259 Base-Backbone interact. energy: -0.493 local terms energy: -52.592539 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -3.807 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -89.016102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.016102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.016102 (E_RNA) where: Base-Base interactions energy: -32.146 where: short stacking energy: -24.546 Base-Backbone interact. energy: -0.516 local terms energy: -56.354049 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -81.265842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.265842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.265842 (E_RNA) where: Base-Base interactions energy: -31.976 where: short stacking energy: -28.127 Base-Backbone interact. energy: -0.125 local terms energy: -49.165582 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -76.869791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.869791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.869791 (E_RNA) where: Base-Base interactions energy: -32.078 where: short stacking energy: -19.476 Base-Backbone interact. energy: -0.131 local terms energy: -44.660785 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -7.799 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: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -226.037134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.037134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.037134 (E_RNA) where: Base-Base interactions energy: -152.605 where: short stacking energy: -64.365 Base-Backbone interact. energy: -0.012 local terms energy: -73.419649 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -217.451914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.451914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.451914 (E_RNA) where: Base-Base interactions energy: -144.929 where: short stacking energy: -62.906 Base-Backbone interact. energy: -0.048 local terms energy: -72.475056 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -198.990738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.990738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.990738 (E_RNA) where: Base-Base interactions energy: -129.135 where: short stacking energy: -51.003 Base-Backbone interact. energy: -0.072 local terms energy: -69.783834 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -8.224 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: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -218.106203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.106203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.106203 (E_RNA) where: Base-Base interactions energy: -157.637 where: short stacking energy: -58.742 Base-Backbone interact. energy: -0.634 local terms energy: -59.835242 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -10.424 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -11.373 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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -205.620523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.620523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.620523 (E_RNA) where: Base-Base interactions energy: -136.947 where: short stacking energy: -61.265 Base-Backbone interact. energy: -0.044 local terms energy: -68.630074 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -17.240 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: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -188.616137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.616137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.616137 (E_RNA) where: Base-Base interactions energy: -122.457 where: short stacking energy: -53.622 Base-Backbone interact. energy: -0.003 local terms energy: -66.156626 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -10.936 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -8.441 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: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -148.299625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.299625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.299625 (E_RNA) where: Base-Base interactions energy: -81.958 where: short stacking energy: -40.076 Base-Backbone interact. energy: -0.314 local terms energy: -66.027397 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -102.304431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.304431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.304431 (E_RNA) where: Base-Base interactions energy: -44.009 where: short stacking energy: -44.009 Base-Backbone interact. energy: -0.045 local terms energy: -58.250672 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -83.207759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.207759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.207759 (E_RNA) where: Base-Base interactions energy: -36.321 where: short stacking energy: -34.753 Base-Backbone interact. energy: 1.210 local terms energy: -48.097581 where: bonds (distance) C4'-P energy: -6.849 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -98.413393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.413393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.413393 (E_RNA) where: Base-Base interactions energy: -49.502 where: short stacking energy: -40.311 Base-Backbone interact. energy: -0.228 local terms energy: -48.684005 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -10.672 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -5.328 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: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -223.377707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.377707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.377707 (E_RNA) where: Base-Base interactions energy: -156.151 where: short stacking energy: -65.071 Base-Backbone interact. energy: -0.082 local terms energy: -67.145020 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -3.295 tors. eta vs tors. theta energy: -17.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -222.506377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.506377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.506377 (E_RNA) where: Base-Base interactions energy: -154.994 where: short stacking energy: -69.583 Base-Backbone interact. energy: -0.895 local terms energy: -66.616922 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -3.990 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -211.553819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.553819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.553819 (E_RNA) where: Base-Base interactions energy: -153.537 where: short stacking energy: -47.896 Base-Backbone interact. energy: -0.557 local terms energy: -57.460133 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -5.189 tors. eta vs tors. theta energy: -9.334 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -212.472156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.472156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.472156 (E_RNA) where: Base-Base interactions energy: -144.004 where: short stacking energy: -65.152 Base-Backbone interact. energy: -0.010 local terms energy: -68.458341 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -1.850 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -189.589838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.589838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.589838 (E_RNA) where: Base-Base interactions energy: -119.422 where: short stacking energy: -53.965 Base-Backbone interact. energy: -0.195 local terms energy: -69.973742 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -7.102 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: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -175.795969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.795969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.795969 (E_RNA) where: Base-Base interactions energy: -112.126 where: short stacking energy: -47.173 Base-Backbone interact. energy: 0.113 local terms energy: -63.782594 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -9.537 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: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -147.915043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.915043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.915043 (E_RNA) where: Base-Base interactions energy: -99.199 where: short stacking energy: -40.960 Base-Backbone interact. energy: -0.196 local terms energy: -48.520060 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -7.349 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: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -95.433718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.433718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.433718 (E_RNA) where: Base-Base interactions energy: -35.693 where: short stacking energy: -35.693 Base-Backbone interact. energy: -0.027 local terms energy: -59.713157 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -4.337 tors. eta vs tors. theta energy: -10.137 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: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -92.571604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.571604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.571604 (E_RNA) where: Base-Base interactions energy: -24.865 where: short stacking energy: -23.856 Base-Backbone interact. energy: -0.222 local terms energy: -67.484715 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -79.754518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.754518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.754518 (E_RNA) where: Base-Base interactions energy: -27.268 where: short stacking energy: -22.440 Base-Backbone interact. energy: -0.162 local terms energy: -52.324249 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -10.346 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -3.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -227.471155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.471155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.471155 (E_RNA) where: Base-Base interactions energy: -155.998 where: short stacking energy: -65.549 Base-Backbone interact. energy: -0.670 local terms energy: -70.803173 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -5.530 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: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -210.519955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.519955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.519955 (E_RNA) where: Base-Base interactions energy: -141.168 where: short stacking energy: -65.167 Base-Backbone interact. energy: -0.055 local terms energy: -69.297081 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -203.226818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.226818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.226818 (E_RNA) where: Base-Base interactions energy: -133.272 where: short stacking energy: -63.453 Base-Backbone interact. energy: -0.453 local terms energy: -69.501707 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -204.688716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.688716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.688716 (E_RNA) where: Base-Base interactions energy: -130.714 where: short stacking energy: -63.696 Base-Backbone interact. energy: -0.024 local terms energy: -73.950584 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -17.773 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: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -198.605375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.605375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.605375 (E_RNA) where: Base-Base interactions energy: -134.442 where: short stacking energy: -56.486 Base-Backbone interact. energy: -0.034 local terms energy: -64.130247 where: bonds (distance) C4'-P energy: -9.168 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -8.219 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: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -184.994234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.994234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.994234 (E_RNA) where: Base-Base interactions energy: -118.934 where: short stacking energy: -49.363 Base-Backbone interact. energy: -0.111 local terms energy: -65.948976 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -13.907 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: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -144.142920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.142920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.142920 (E_RNA) where: Base-Base interactions energy: -84.638 where: short stacking energy: -41.316 Base-Backbone interact. energy: -0.325 local terms energy: -59.180181 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -98.435360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.435360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.435360 (E_RNA) where: Base-Base interactions energy: -46.765 where: short stacking energy: -27.435 Base-Backbone interact. energy: -0.203 local terms energy: -51.467511 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -7.661 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -89.154666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.154666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.154666 (E_RNA) where: Base-Base interactions energy: -36.562 where: short stacking energy: -31.233 Base-Backbone interact. energy: -0.153 local terms energy: -52.439829 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: 1.772 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -90.660389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.660389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.660389 (E_RNA) where: Base-Base interactions energy: -38.386 where: short stacking energy: -23.767 Base-Backbone interact. energy: -0.679 local terms energy: -51.595113 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: 0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -221.064306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.064306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.064306 (E_RNA) where: Base-Base interactions energy: -156.791 where: short stacking energy: -49.344 Base-Backbone interact. energy: -0.407 local terms energy: -63.866934 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -11.871 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: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -221.320429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.320429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.320429 (E_RNA) where: Base-Base interactions energy: -150.155 where: short stacking energy: -67.535 Base-Backbone interact. energy: -0.555 local terms energy: -70.610314 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -211.351995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.351995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.351995 (E_RNA) where: Base-Base interactions energy: -142.328 where: short stacking energy: -62.458 Base-Backbone interact. energy: -0.027 local terms energy: -68.997682 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -0.034 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -195.992293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.992293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.992293 (E_RNA) where: Base-Base interactions energy: -130.378 where: short stacking energy: -55.296 Base-Backbone interact. energy: -0.617 local terms energy: -64.997721 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -4.435 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -183.349658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.349658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.349658 (E_RNA) where: Base-Base interactions energy: -121.023 where: short stacking energy: -45.747 Base-Backbone interact. energy: 1.359 local terms energy: -63.685643 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -13.408 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: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -195.764821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.764821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.764821 (E_RNA) where: Base-Base interactions energy: -135.551 where: short stacking energy: -60.222 Base-Backbone interact. energy: 0.412 local terms energy: -60.625030 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -152.610167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.610167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.610167 (E_RNA) where: Base-Base interactions energy: -90.120 where: short stacking energy: -53.998 Base-Backbone interact. energy: -0.045 local terms energy: -62.445997 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -12.435 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -8.145 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: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -90.392541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.392541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.392541 (E_RNA) where: Base-Base interactions energy: -33.473 where: short stacking energy: -28.880 Base-Backbone interact. energy: -0.209 local terms energy: -56.710293 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -9.509 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: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -92.381798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.381798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.381798 (E_RNA) where: Base-Base interactions energy: -43.157 where: short stacking energy: -32.424 Base-Backbone interact. energy: -0.107 local terms energy: -49.117730 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -10.474 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -88.023729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.023729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.023729 (E_RNA) where: Base-Base interactions energy: -33.650 where: short stacking energy: -33.650 Base-Backbone interact. energy: -0.346 local terms energy: -54.027491 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -10.898 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -4.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -216.038244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.038244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.038244 (E_RNA) where: Base-Base interactions energy: -149.473 where: short stacking energy: -52.989 Base-Backbone interact. energy: -0.451 local terms energy: -66.114204 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -11.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -222.650699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.650699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.650699 (E_RNA) where: Base-Base interactions energy: -150.480 where: short stacking energy: -62.158 Base-Backbone interact. energy: -0.039 local terms energy: -72.131977 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -192.330434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.330434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.330434 (E_RNA) where: Base-Base interactions energy: -122.544 where: short stacking energy: -53.347 Base-Backbone interact. energy: -0.535 local terms energy: -69.251945 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -8.831 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: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -199.623107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.623107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.623107 (E_RNA) where: Base-Base interactions energy: -130.706 where: short stacking energy: -61.479 Base-Backbone interact. energy: -0.007 local terms energy: -68.910052 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -11.450 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -189.154947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.154947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.154947 (E_RNA) where: Base-Base interactions energy: -119.623 where: short stacking energy: -47.433 Base-Backbone interact. energy: -0.116 local terms energy: -69.416473 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -178.197404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.197404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.197404 (E_RNA) where: Base-Base interactions energy: -114.001 where: short stacking energy: -50.217 Base-Backbone interact. energy: -0.011 local terms energy: -64.185085 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -3.935 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -154.050265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.050265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.050265 (E_RNA) where: Base-Base interactions energy: -94.325 where: short stacking energy: -46.316 Base-Backbone interact. energy: 1.103 local terms energy: -60.828148 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -100.802057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.802057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.802057 (E_RNA) where: Base-Base interactions energy: -38.697 where: short stacking energy: -36.339 Base-Backbone interact. energy: -0.081 local terms energy: -62.023899 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -5.555 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: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -94.181429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.181429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.181429 (E_RNA) where: Base-Base interactions energy: -41.374 where: short stacking energy: -23.464 Base-Backbone interact. energy: -0.637 local terms energy: -52.171141 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -84.424716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.424716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.424716 (E_RNA) where: Base-Base interactions energy: -37.506 where: short stacking energy: -27.675 Base-Backbone interact. energy: -0.264 local terms energy: -46.654960 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: 2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -216.003287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.003287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.003287 (E_RNA) where: Base-Base interactions energy: -145.084 where: short stacking energy: -55.331 Base-Backbone interact. energy: 0.041 local terms energy: -70.960246 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -10.275 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -208.013258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.013258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.013258 (E_RNA) where: Base-Base interactions energy: -139.757 where: short stacking energy: -59.749 Base-Backbone interact. energy: -0.132 local terms energy: -68.124859 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -199.004883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.004883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.004883 (E_RNA) where: Base-Base interactions energy: -123.758 where: short stacking energy: -58.583 Base-Backbone interact. energy: 0.301 local terms energy: -75.547860 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -198.290107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.290107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.290107 (E_RNA) where: Base-Base interactions energy: -125.380 where: short stacking energy: -55.692 Base-Backbone interact. energy: -0.095 local terms energy: -72.815021 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -186.771622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.771622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.771622 (E_RNA) where: Base-Base interactions energy: -127.290 where: short stacking energy: -51.677 Base-Backbone interact. energy: -0.146 local terms energy: -59.335957 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -184.053734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.053734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.053734 (E_RNA) where: Base-Base interactions energy: -124.279 where: short stacking energy: -49.363 Base-Backbone interact. energy: -0.223 local terms energy: -59.551102 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -12.945 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: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -113.838711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.838711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.838711 (E_RNA) where: Base-Base interactions energy: -57.429 where: short stacking energy: -43.349 Base-Backbone interact. energy: -0.212 local terms energy: -56.197526 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -11.312 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -6.728 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: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -133.062235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.062235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.062235 (E_RNA) where: Base-Base interactions energy: -84.543 where: short stacking energy: -38.629 Base-Backbone interact. energy: 1.647 local terms energy: -50.166077 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -6.033 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -129.571012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.571012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.571012 (E_RNA) where: Base-Base interactions energy: -74.848 where: short stacking energy: -37.918 Base-Backbone interact. energy: -0.379 local terms energy: -54.343846 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -11.564 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -10.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -94.357229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.357229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.357229 (E_RNA) where: Base-Base interactions energy: -45.331 where: short stacking energy: -37.693 Base-Backbone interact. energy: -0.229 local terms energy: -48.796977 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -209.938655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.938655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.938655 (E_RNA) where: Base-Base interactions energy: -142.902 where: short stacking energy: -52.815 Base-Backbone interact. energy: -0.125 local terms energy: -66.911763 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -13.093 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: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -206.012281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.012281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.012281 (E_RNA) where: Base-Base interactions energy: -138.539 where: short stacking energy: -58.369 Base-Backbone interact. energy: -0.015 local terms energy: -67.458610 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -187.666307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.666307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.666307 (E_RNA) where: Base-Base interactions energy: -127.030 where: short stacking energy: -53.705 Base-Backbone interact. energy: -0.233 local terms energy: -60.402850 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -9.147 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: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -187.109612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.109612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.109612 (E_RNA) where: Base-Base interactions energy: -118.389 where: short stacking energy: -59.273 Base-Backbone interact. energy: 0.805 local terms energy: -69.525404 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -11.206 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -202.109206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.109206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.109206 (E_RNA) where: Base-Base interactions energy: -135.260 where: short stacking energy: -54.779 Base-Backbone interact. energy: -0.217 local terms energy: -66.631871 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -15.567 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: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -194.022739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.022739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.022739 (E_RNA) where: Base-Base interactions energy: -134.869 where: short stacking energy: -53.189 Base-Backbone interact. energy: -0.104 local terms energy: -59.050277 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -3.576 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -125.222663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.222663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.222663 (E_RNA) where: Base-Base interactions energy: -76.913 where: short stacking energy: -43.206 Base-Backbone interact. energy: 0.225 local terms energy: -48.534765 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -4.933 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: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -155.138182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.138182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.138182 (E_RNA) where: Base-Base interactions energy: -92.456 where: short stacking energy: -44.212 Base-Backbone interact. energy: -0.136 local terms energy: -62.546833 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -150.541990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.541990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.541990 (E_RNA) where: Base-Base interactions energy: -91.846 where: short stacking energy: -47.989 Base-Backbone interact. energy: -0.242 local terms energy: -58.453976 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -84.218251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.218251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.218251 (E_RNA) where: Base-Base interactions energy: -41.445 where: short stacking energy: -26.499 Base-Backbone interact. energy: 2.967 local terms energy: -45.739687 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -3.423 tors. eta vs tors. theta energy: 2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -218.274536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.274536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.274536 (E_RNA) where: Base-Base interactions energy: -141.519 where: short stacking energy: -59.815 Base-Backbone interact. energy: -0.022 local terms energy: -76.733510 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -219.946491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.946491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.946491 (E_RNA) where: Base-Base interactions energy: -139.302 where: short stacking energy: -69.314 Base-Backbone interact. energy: -0.047 local terms energy: -80.597874 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -188.870244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.870244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.870244 (E_RNA) where: Base-Base interactions energy: -123.803 where: short stacking energy: -56.796 Base-Backbone interact. energy: -0.058 local terms energy: -65.009017 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -198.014401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.014401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.014401 (E_RNA) where: Base-Base interactions energy: -128.812 where: short stacking energy: -53.799 Base-Backbone interact. energy: -0.560 local terms energy: -68.643117 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -13.062 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: 248 Temperature: 1.100000 Total energy: -197.411835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.411835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.411835 (E_RNA) where: Base-Base interactions energy: -132.401 where: short stacking energy: -54.528 Base-Backbone interact. energy: -0.381 local terms energy: -64.629297 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -1.328 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -182.627542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.627542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.627542 (E_RNA) where: Base-Base interactions energy: -114.092 where: short stacking energy: -45.067 Base-Backbone interact. energy: -0.161 local terms energy: -68.375057 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -161.988372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.988372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.988372 (E_RNA) where: Base-Base interactions energy: -99.150 where: short stacking energy: -47.058 Base-Backbone interact. energy: -0.502 local terms energy: -62.336284 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -104.622781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.622781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.622781 (E_RNA) where: Base-Base interactions energy: -60.313 where: short stacking energy: -37.092 Base-Backbone interact. energy: -0.149 local terms energy: -44.160306 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -8.453 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -185.842791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.842791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.842791 (E_RNA) where: Base-Base interactions energy: -128.734 where: short stacking energy: -54.347 Base-Backbone interact. energy: -0.273 local terms energy: -56.835821 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: -11.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -81.560342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.560342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.560342 (E_RNA) where: Base-Base interactions energy: -31.804 where: short stacking energy: -31.625 Base-Backbone interact. energy: 1.314 local terms energy: -51.070910 where: bonds (distance) C4'-P energy: -9.622 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -5.726 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: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -211.955588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.955588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.955588 (E_RNA) where: Base-Base interactions energy: -139.158 where: short stacking energy: -61.579 Base-Backbone interact. energy: -0.560 local terms energy: -72.237332 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -225.420905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.420905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.420905 (E_RNA) where: Base-Base interactions energy: -154.293 where: short stacking energy: -69.067 Base-Backbone interact. energy: -0.743 local terms energy: -70.385479 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -3.386 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -194.936263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.936263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.936263 (E_RNA) where: Base-Base interactions energy: -123.133 where: short stacking energy: -58.922 Base-Backbone interact. energy: 0.800 local terms energy: -72.603419 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -13.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -195.132441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.132441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.132441 (E_RNA) where: Base-Base interactions energy: -118.971 where: short stacking energy: -60.086 Base-Backbone interact. energy: -0.683 local terms energy: -75.479115 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -16.285 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: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -203.753959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.753959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.753959 (E_RNA) where: Base-Base interactions energy: -126.803 where: short stacking energy: -58.027 Base-Backbone interact. energy: -0.804 local terms energy: -76.147311 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -153.879856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.879856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.879856 (E_RNA) where: Base-Base interactions energy: -93.941 where: short stacking energy: -53.933 Base-Backbone interact. energy: -0.614 local terms energy: -59.324874 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -5.060 tors. eta vs tors. theta energy: -10.744 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: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -190.092412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.092412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.092412 (E_RNA) where: Base-Base interactions energy: -133.384 where: short stacking energy: -53.864 Base-Backbone interact. energy: -0.208 local terms energy: -56.500286 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -11.929 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -9.956 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: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -183.718731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.718731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.718731 (E_RNA) where: Base-Base interactions energy: -121.096 where: short stacking energy: -59.392 Base-Backbone interact. energy: -0.308 local terms energy: -62.314739 where: bonds (distance) C4'-P energy: -5.870 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -96.060282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.060282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.060282 (E_RNA) where: Base-Base interactions energy: -44.148 where: short stacking energy: -39.657 Base-Backbone interact. energy: 1.689 local terms energy: -53.601047 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -83.897375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.897375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.897375 (E_RNA) where: Base-Base interactions energy: -36.845 where: short stacking energy: -30.493 Base-Backbone interact. energy: -0.282 local terms energy: -46.770528 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -3.822 tors. eta vs tors. theta energy: 0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -229.287930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.287930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.287930 (E_RNA) where: Base-Base interactions energy: -154.991 where: short stacking energy: -67.382 Base-Backbone interact. energy: -0.010 local terms energy: -74.286969 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -3.195 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -203.702122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.702122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.702122 (E_RNA) where: Base-Base interactions energy: -130.405 where: short stacking energy: -60.092 Base-Backbone interact. energy: 2.530 local terms energy: -75.827445 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -19.246 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: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -205.640550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.640550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.640550 (E_RNA) where: Base-Base interactions energy: -134.016 where: short stacking energy: -55.092 Base-Backbone interact. energy: -1.032 local terms energy: -70.593095 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -196.295256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.295256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.295256 (E_RNA) where: Base-Base interactions energy: -134.414 where: short stacking energy: -52.127 Base-Backbone interact. energy: -0.487 local terms energy: -61.394356 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -185.968479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.968479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.968479 (E_RNA) where: Base-Base interactions energy: -129.643 where: short stacking energy: -53.598 Base-Backbone interact. energy: -0.013 local terms energy: -56.312197 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -7.506 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -16.387 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: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -153.874310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.874310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.874310 (E_RNA) where: Base-Base interactions energy: -87.160 where: short stacking energy: -41.438 Base-Backbone interact. energy: -0.272 local terms energy: -66.441704 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -191.143223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.143223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.143223 (E_RNA) where: Base-Base interactions energy: -128.765 where: short stacking energy: -44.036 Base-Backbone interact. energy: -0.058 local terms energy: -62.319806 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -2.739 tors. eta vs tors. theta energy: -9.000 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -181.185091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.185091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.185091 (E_RNA) where: Base-Base interactions energy: -118.934 where: short stacking energy: -52.114 Base-Backbone interact. energy: -0.219 local terms energy: -62.031953 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -100.687047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.687047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.687047 (E_RNA) where: Base-Base interactions energy: -52.932 where: short stacking energy: -23.074 Base-Backbone interact. energy: -0.097 local terms energy: -47.657959 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -2.899 tors. eta vs tors. theta energy: -1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -84.459644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.459644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.459644 (E_RNA) where: Base-Base interactions energy: -39.098 where: short stacking energy: -19.661 Base-Backbone interact. energy: -0.473 local terms energy: -44.888652 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -2.175 tors. eta vs tors. theta energy: -1.779 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: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -226.607621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.607621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.607621 (E_RNA) where: Base-Base interactions energy: -147.853 where: short stacking energy: -64.757 Base-Backbone interact. energy: -0.590 local terms energy: -78.164378 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -20.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -218.603063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.603063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.603063 (E_RNA) where: Base-Base interactions energy: -144.094 where: short stacking energy: -61.122 Base-Backbone interact. energy: -0.821 local terms energy: -73.688652 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -15.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -205.148121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.148121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.148121 (E_RNA) where: Base-Base interactions energy: -138.427 where: short stacking energy: -56.052 Base-Backbone interact. energy: -0.508 local terms energy: -66.213112 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -203.945996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.945996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.945996 (E_RNA) where: Base-Base interactions energy: -137.135 where: short stacking energy: -54.225 Base-Backbone interact. energy: -1.048 local terms energy: -65.763094 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -11.385 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -189.768348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.768348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.768348 (E_RNA) where: Base-Base interactions energy: -126.096 where: short stacking energy: -55.353 Base-Backbone interact. energy: -1.076 local terms energy: -62.596454 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -10.765 flat angles P-C4'-P energy: -2.041 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -169.602757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.602757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.602757 (E_RNA) where: Base-Base interactions energy: -106.761 where: short stacking energy: -55.645 Base-Backbone interact. energy: -0.009 local terms energy: -62.833587 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -14.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -167.931468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.931468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.931468 (E_RNA) where: Base-Base interactions energy: -110.446 where: short stacking energy: -51.433 Base-Backbone interact. energy: -0.096 local terms energy: -57.389788 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -8.722 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -9.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -183.477380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.477380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.477380 (E_RNA) where: Base-Base interactions energy: -126.837 where: short stacking energy: -49.825 Base-Backbone interact. energy: 0.007 local terms energy: -56.647150 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -97.267975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.267975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.267975 (E_RNA) where: Base-Base interactions energy: -33.424 where: short stacking energy: -25.188 Base-Backbone interact. energy: -0.005 local terms energy: -63.838574 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -80.091684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.091684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.091684 (E_RNA) where: Base-Base interactions energy: -44.224 where: short stacking energy: -23.833 Base-Backbone interact. energy: -0.076 local terms energy: -35.791208 where: bonds (distance) C4'-P energy: -4.338 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -6.460 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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -230.451166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.451166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.451166 (E_RNA) where: Base-Base interactions energy: -153.309 where: short stacking energy: -71.075 Base-Backbone interact. energy: -0.032 local terms energy: -77.110224 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -217.951657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.951657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.951657 (E_RNA) where: Base-Base interactions energy: -150.298 where: short stacking energy: -60.074 Base-Backbone interact. energy: -0.019 local terms energy: -67.634694 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -215.518467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.518467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.518467 (E_RNA) where: Base-Base interactions energy: -145.159 where: short stacking energy: -65.832 Base-Backbone interact. energy: -0.026 local terms energy: -70.332658 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -203.462478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.462478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.462478 (E_RNA) where: Base-Base interactions energy: -138.317 where: short stacking energy: -59.530 Base-Backbone interact. energy: -0.073 local terms energy: -65.072053 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -193.573056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.573056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.573056 (E_RNA) where: Base-Base interactions energy: -126.781 where: short stacking energy: -60.251 Base-Backbone interact. energy: -0.001 local terms energy: -66.791006 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -165.826735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.826735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.826735 (E_RNA) where: Base-Base interactions energy: -98.737 where: short stacking energy: -58.460 Base-Backbone interact. energy: -0.097 local terms energy: -66.993294 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -15.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -192.827734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.827734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.827734 (E_RNA) where: Base-Base interactions energy: -123.995 where: short stacking energy: -65.057 Base-Backbone interact. energy: -0.453 local terms energy: -68.379544 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -3.162 tors. eta vs tors. theta energy: -18.688 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: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -142.778480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.778480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.778480 (E_RNA) where: Base-Base interactions energy: -89.256 where: short stacking energy: -32.535 Base-Backbone interact. energy: -0.605 local terms energy: -52.917269 where: bonds (distance) C4'-P energy: -10.880 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -3.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -81.213585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.213585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.213585 (E_RNA) where: Base-Base interactions energy: -26.549 where: short stacking energy: -26.001 Base-Backbone interact. energy: -0.077 local terms energy: -54.586775 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -9.902 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: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -80.372175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.372175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.372175 (E_RNA) where: Base-Base interactions energy: -29.017 where: short stacking energy: -27.867 Base-Backbone interact. energy: -0.235 local terms energy: -51.120609 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -231.120894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.120894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.120894 (E_RNA) where: Base-Base interactions energy: -165.876 where: short stacking energy: -75.828 Base-Backbone interact. energy: -0.035 local terms energy: -65.209191 where: bonds (distance) C4'-P energy: -9.615 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -3.430 tors. eta vs tors. theta energy: -18.529 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -211.444482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.444482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.444482 (E_RNA) where: Base-Base interactions energy: -141.651 where: short stacking energy: -66.876 Base-Backbone interact. energy: -0.018 local terms energy: -69.776342 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -208.748402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.748402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.748402 (E_RNA) where: Base-Base interactions energy: -145.712 where: short stacking energy: -60.693 Base-Backbone interact. energy: -0.011 local terms energy: -63.025265 where: bonds (distance) C4'-P energy: -8.708 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -213.907212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.907212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.907212 (E_RNA) where: Base-Base interactions energy: -134.275 where: short stacking energy: -67.049 Base-Backbone interact. energy: -0.002 local terms energy: -79.630676 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -195.489089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.489089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.489089 (E_RNA) where: Base-Base interactions energy: -135.216 where: short stacking energy: -58.045 Base-Backbone interact. energy: -0.141 local terms energy: -60.132959 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -14.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -181.892581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.892581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892581 (E_RNA) where: Base-Base interactions energy: -116.835 where: short stacking energy: -48.398 Base-Backbone interact. energy: -0.101 local terms energy: -64.956643 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -10.827 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: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -156.651930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.651930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.651930 (E_RNA) where: Base-Base interactions energy: -83.034 where: short stacking energy: -44.912 Base-Backbone interact. energy: -0.428 local terms energy: -73.190269 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -14.395 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: 253 Temperature: 1.250000 Total energy: -144.893338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.893338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.893338 (E_RNA) where: Base-Base interactions energy: -90.152 where: short stacking energy: -39.332 Base-Backbone interact. energy: -0.131 local terms energy: -54.610550 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -92.395417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.395417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.395417 (E_RNA) where: Base-Base interactions energy: -34.124 where: short stacking energy: -30.339 Base-Backbone interact. energy: 0.002 local terms energy: -58.273318 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -79.948323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.948323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.948323 (E_RNA) where: Base-Base interactions energy: -33.424 where: short stacking energy: -21.268 Base-Backbone interact. energy: -0.122 local terms energy: -46.402717 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -11.493 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -234.752547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.752547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.752547 (E_RNA) where: Base-Base interactions energy: -150.937 where: short stacking energy: -74.304 Base-Backbone interact. energy: -0.001 local terms energy: -83.814340 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -206.897760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.897760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.897760 (E_RNA) where: Base-Base interactions energy: -139.483 where: short stacking energy: -55.544 Base-Backbone interact. energy: -0.010 local terms energy: -67.404643 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -207.441747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.441747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.441747 (E_RNA) where: Base-Base interactions energy: -134.942 where: short stacking energy: -72.435 Base-Backbone interact. energy: -0.001 local terms energy: -72.498056 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -17.178 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: 254 Temperature: 1.050000 Total energy: -196.143262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.143262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.143262 (E_RNA) where: Base-Base interactions energy: -129.216 where: short stacking energy: -51.564 Base-Backbone interact. energy: -0.274 local terms energy: -66.653408 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -201.427496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.427496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.427496 (E_RNA) where: Base-Base interactions energy: -133.184 where: short stacking energy: -58.121 Base-Backbone interact. energy: -0.023 local terms energy: -68.220144 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -8.635 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: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -181.019666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.019666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.019666 (E_RNA) where: Base-Base interactions energy: -116.231 where: short stacking energy: -52.711 Base-Backbone interact. energy: -0.071 local terms energy: -64.717760 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -13.460 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: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -164.950020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.950020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.950020 (E_RNA) where: Base-Base interactions energy: -100.663 where: short stacking energy: -49.807 Base-Backbone interact. energy: -0.645 local terms energy: -63.642460 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -12.108 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: 254 Temperature: 1.250000 Total energy: -151.620686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.620686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.620686 (E_RNA) where: Base-Base interactions energy: -96.036 where: short stacking energy: -40.339 Base-Backbone interact. energy: -0.243 local terms energy: -55.342021 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -4.296 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -89.974421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.974421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.974421 (E_RNA) where: Base-Base interactions energy: -40.044 where: short stacking energy: -17.256 Base-Backbone interact. energy: -0.300 local terms energy: -49.630824 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -8.197 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: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -81.777522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.777522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.777522 (E_RNA) where: Base-Base interactions energy: -26.197 where: short stacking energy: -24.782 Base-Backbone interact. energy: 0.200 local terms energy: -55.780231 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -2.435 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: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -231.298413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.298413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.298413 (E_RNA) where: Base-Base interactions energy: -152.092 where: short stacking energy: -67.624 Base-Backbone interact. energy: 1.518 local terms energy: -80.724500 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -211.738447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.738447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.738447 (E_RNA) where: Base-Base interactions energy: -133.940 where: short stacking energy: -69.235 Base-Backbone interact. energy: -0.525 local terms energy: -77.273262 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -206.953667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.953667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.953667 (E_RNA) where: Base-Base interactions energy: -131.660 where: short stacking energy: -58.122 Base-Backbone interact. energy: -0.787 local terms energy: -74.506928 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -10.361 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: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -198.383179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.383179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.383179 (E_RNA) where: Base-Base interactions energy: -121.370 where: short stacking energy: -57.399 Base-Backbone interact. energy: -0.391 local terms energy: -76.621858 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -192.514688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.514688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.514688 (E_RNA) where: Base-Base interactions energy: -122.846 where: short stacking energy: -51.756 Base-Backbone interact. energy: -0.026 local terms energy: -69.643053 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -154.975571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.975571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.975571 (E_RNA) where: Base-Base interactions energy: -89.284 where: short stacking energy: -46.801 Base-Backbone interact. energy: -0.112 local terms energy: -65.579373 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -11.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -177.819746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.819746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.819746 (E_RNA) where: Base-Base interactions energy: -116.032 where: short stacking energy: -54.671 Base-Backbone interact. energy: -0.439 local terms energy: -61.348445 where: bonds (distance) C4'-P energy: -7.536 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -143.546879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.546879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.546879 (E_RNA) where: Base-Base interactions energy: -87.704 where: short stacking energy: -42.553 Base-Backbone interact. energy: -0.054 local terms energy: -55.788349 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -97.259405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.259405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.259405 (E_RNA) where: Base-Base interactions energy: -47.950 where: short stacking energy: -41.841 Base-Backbone interact. energy: -0.411 local terms energy: -48.899043 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -10.446 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -5.660 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: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -83.668949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.668949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.668949 (E_RNA) where: Base-Base interactions energy: -37.245 where: short stacking energy: -37.245 Base-Backbone interact. energy: -0.048 local terms energy: -46.375773 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -8.382 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -215.606283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.606283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.606283 (E_RNA) where: Base-Base interactions energy: -133.229 where: short stacking energy: -71.387 Base-Backbone interact. energy: -0.000 local terms energy: -82.377221 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -11.379 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: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -230.222097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.222097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.222097 (E_RNA) where: Base-Base interactions energy: -163.877 where: short stacking energy: -74.378 Base-Backbone interact. energy: -0.018 local terms energy: -66.327113 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -214.959496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.959496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.959496 (E_RNA) where: Base-Base interactions energy: -146.728 where: short stacking energy: -62.829 Base-Backbone interact. energy: -0.020 local terms energy: -68.211893 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -16.969 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: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -202.653019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.653019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.653019 (E_RNA) where: Base-Base interactions energy: -130.849 where: short stacking energy: -57.287 Base-Backbone interact. energy: -0.315 local terms energy: -71.489508 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -163.969054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.969054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.969054 (E_RNA) where: Base-Base interactions energy: -99.330 where: short stacking energy: -51.520 Base-Backbone interact. energy: -0.413 local terms energy: -64.226208 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -12.207 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -12.723 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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -188.456657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.456657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.456657 (E_RNA) where: Base-Base interactions energy: -120.492 where: short stacking energy: -58.807 Base-Backbone interact. energy: -0.024 local terms energy: -67.940526 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -12.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -189.289275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.289275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.289275 (E_RNA) where: Base-Base interactions energy: -120.360 where: short stacking energy: -53.329 Base-Backbone interact. energy: -0.069 local terms energy: -68.860379 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -14.426 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: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -144.402855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.402855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.402855 (E_RNA) where: Base-Base interactions energy: -85.138 where: short stacking energy: -47.401 Base-Backbone interact. energy: -0.105 local terms energy: -59.159052 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -11.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -95.418803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.418803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.418803 (E_RNA) where: Base-Base interactions energy: -36.498 where: short stacking energy: -33.792 Base-Backbone interact. energy: -0.054 local terms energy: -58.867157 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -81.692052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.692052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.692052 (E_RNA) where: Base-Base interactions energy: -34.376 where: short stacking energy: -18.087 Base-Backbone interact. energy: -0.704 local terms energy: -46.612498 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -6.778 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: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -226.509775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.509775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.509775 (E_RNA) where: Base-Base interactions energy: -154.148 where: short stacking energy: -61.866 Base-Backbone interact. energy: -0.082 local terms energy: -72.280069 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -245.403263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.403263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.403263 (E_RNA) where: Base-Base interactions energy: -172.011 where: short stacking energy: -80.650 Base-Backbone interact. energy: -0.019 local terms energy: -73.372865 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -195.900502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.900502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.900502 (E_RNA) where: Base-Base interactions energy: -134.294 where: short stacking energy: -59.653 Base-Backbone interact. energy: -0.853 local terms energy: -60.754000 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -194.218199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.218199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.218199 (E_RNA) where: Base-Base interactions energy: -134.313 where: short stacking energy: -55.582 Base-Backbone interact. energy: -0.004 local terms energy: -59.900875 where: bonds (distance) C4'-P energy: -8.872 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -171.438341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.438341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.438341 (E_RNA) where: Base-Base interactions energy: -113.644 where: short stacking energy: -55.341 Base-Backbone interact. energy: 0.392 local terms energy: -58.186485 where: bonds (distance) C4'-P energy: -8.677 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -13.926 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: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -192.058171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.058171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.058171 (E_RNA) where: Base-Base interactions energy: -124.358 where: short stacking energy: -53.352 Base-Backbone interact. energy: -0.027 local terms energy: -67.673658 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -159.548554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.548554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.548554 (E_RNA) where: Base-Base interactions energy: -106.042 where: short stacking energy: -32.544 Base-Backbone interact. energy: -1.273 local terms energy: -52.233834 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -5.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -133.628162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.628162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.628162 (E_RNA) where: Base-Base interactions energy: -78.776 where: short stacking energy: -38.756 Base-Backbone interact. energy: -0.442 local terms energy: -54.409953 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -96.502789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.502789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.502789 (E_RNA) where: Base-Base interactions energy: -43.520 where: short stacking energy: -31.240 Base-Backbone interact. energy: -0.137 local terms energy: -52.846025 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -2.400 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: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -80.638843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.638843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.638843 (E_RNA) where: Base-Base interactions energy: -34.750 where: short stacking energy: -31.074 Base-Backbone interact. energy: 3.353 local terms energy: -49.242521 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -8.842 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: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -229.043540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.043540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.043540 (E_RNA) where: Base-Base interactions energy: -154.994 where: short stacking energy: -72.028 Base-Backbone interact. energy: -0.153 local terms energy: -73.896540 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -206.618418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.618418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.618418 (E_RNA) where: Base-Base interactions energy: -135.044 where: short stacking energy: -53.882 Base-Backbone interact. energy: -0.013 local terms energy: -71.561483 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -16.762 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -194.154790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.154790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.154790 (E_RNA) where: Base-Base interactions energy: -126.338 where: short stacking energy: -46.955 Base-Backbone interact. energy: 0.745 local terms energy: -68.561853 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -178.619772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.619772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.619772 (E_RNA) where: Base-Base interactions energy: -105.075 where: short stacking energy: -58.834 Base-Backbone interact. energy: -0.022 local terms energy: -73.523281 where: bonds (distance) C4'-P energy: -8.301 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -19.314 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: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -186.228978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.228978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.228978 (E_RNA) where: Base-Base interactions energy: -122.074 where: short stacking energy: -61.488 Base-Backbone interact. energy: -0.005 local terms energy: -64.149603 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -13.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -161.525658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.525658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.525658 (E_RNA) where: Base-Base interactions energy: -95.685 where: short stacking energy: -45.613 Base-Backbone interact. energy: -0.512 local terms energy: -65.329040 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -7.786 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: 258 Temperature: 1.200000 Total energy: -144.136331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.136331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.136331 (E_RNA) where: Base-Base interactions energy: -79.745 where: short stacking energy: -37.340 Base-Backbone interact. energy: -0.163 local terms energy: -64.228331 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -9.220 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: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -143.851036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.851036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.851036 (E_RNA) where: Base-Base interactions energy: -90.764 where: short stacking energy: -42.207 Base-Backbone interact. energy: 0.582 local terms energy: -53.669052 where: bonds (distance) C4'-P energy: -9.346 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -124.352005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.352005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.352005 (E_RNA) where: Base-Base interactions energy: -75.901 where: short stacking energy: -29.009 Base-Backbone interact. energy: -0.318 local terms energy: -48.133113 where: bonds (distance) C4'-P energy: -10.300 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -10.904 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: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -94.172506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.172506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.172506 (E_RNA) where: Base-Base interactions energy: -46.380 where: short stacking energy: -28.418 Base-Backbone interact. energy: -0.348 local terms energy: -47.444319 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -7.834 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -231.143972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.143972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.143972 (E_RNA) where: Base-Base interactions energy: -158.743 where: short stacking energy: -74.249 Base-Backbone interact. energy: -0.281 local terms energy: -72.119909 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -17.892 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: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -213.981425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.981425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.981425 (E_RNA) where: Base-Base interactions energy: -136.447 where: short stacking energy: -61.163 Base-Backbone interact. energy: -0.366 local terms energy: -77.168281 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -17.746 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: 259 Temperature: 1.000000 Total energy: -212.109732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.109732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.109732 (E_RNA) where: Base-Base interactions energy: -142.766 where: short stacking energy: -61.706 Base-Backbone interact. energy: -0.144 local terms energy: -69.198807 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -12.619 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: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -193.891666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.891666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.891666 (E_RNA) where: Base-Base interactions energy: -121.008 where: short stacking energy: -58.411 Base-Backbone interact. energy: -1.096 local terms energy: -71.787230 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -12.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -183.079112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.079112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.079112 (E_RNA) where: Base-Base interactions energy: -114.286 where: short stacking energy: -56.459 Base-Backbone interact. energy: -0.941 local terms energy: -67.851575 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -167.209493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.209493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.209493 (E_RNA) where: Base-Base interactions energy: -98.649 where: short stacking energy: -44.038 Base-Backbone interact. energy: -0.226 local terms energy: -68.334906 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -11.083 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: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -149.689131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.689131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.689131 (E_RNA) where: Base-Base interactions energy: -89.490 where: short stacking energy: -40.387 Base-Backbone interact. energy: 4.254 local terms energy: -64.453105 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -11.069 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: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -149.962770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.962770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.962770 (E_RNA) where: Base-Base interactions energy: -92.241 where: short stacking energy: -47.353 Base-Backbone interact. energy: 0.804 local terms energy: -58.525819 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -9.077 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -10.726 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: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -132.671142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.671142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.671142 (E_RNA) where: Base-Base interactions energy: -70.012 where: short stacking energy: -42.125 Base-Backbone interact. energy: -0.090 local terms energy: -62.568831 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -73.084852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.084852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.084852 (E_RNA) where: Base-Base interactions energy: -28.411 where: short stacking energy: -25.306 Base-Backbone interact. energy: -0.167 local terms energy: -44.506300 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -237.729981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.729981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.729981 (E_RNA) where: Base-Base interactions energy: -159.027 where: short stacking energy: -74.613 Base-Backbone interact. energy: -0.008 local terms energy: -78.695340 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -206.904962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.904962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.904962 (E_RNA) where: Base-Base interactions energy: -141.637 where: short stacking energy: -64.447 Base-Backbone interact. energy: -0.037 local terms energy: -65.230410 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -3.826 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: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -203.272272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.272272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.272272 (E_RNA) where: Base-Base interactions energy: -132.055 where: short stacking energy: -63.065 Base-Backbone interact. energy: -0.120 local terms energy: -71.097441 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -16.133 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: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -198.441736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.441736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.441736 (E_RNA) where: Base-Base interactions energy: -131.387 where: short stacking energy: -63.715 Base-Backbone interact. energy: -0.034 local terms energy: -67.021214 where: bonds (distance) C4'-P energy: -10.850 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -17.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -174.652667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.652667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.652667 (E_RNA) where: Base-Base interactions energy: -107.250 where: short stacking energy: -57.757 Base-Backbone interact. energy: -0.194 local terms energy: -67.208789 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -14.658 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: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -168.136958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.136958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.136958 (E_RNA) where: Base-Base interactions energy: -95.745 where: short stacking energy: -57.474 Base-Backbone interact. energy: -0.022 local terms energy: -72.370728 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -140.968189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.968189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.968189 (E_RNA) where: Base-Base interactions energy: -87.706 where: short stacking energy: -47.613 Base-Backbone interact. energy: -0.198 local terms energy: -53.063753 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -9.740 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -7.053 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: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -152.581379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.581379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.581379 (E_RNA) where: Base-Base interactions energy: -89.164 where: short stacking energy: -40.798 Base-Backbone interact. energy: -0.504 local terms energy: -62.913885 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -108.504846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.504846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.504846 (E_RNA) where: Base-Base interactions energy: -55.313 where: short stacking energy: -41.128 Base-Backbone interact. energy: -0.122 local terms energy: -53.070206 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -5.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -127.164978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.164978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.164978 (E_RNA) where: Base-Base interactions energy: -81.748 where: short stacking energy: -33.855 Base-Backbone interact. energy: -0.392 local terms energy: -45.025227 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -10.212 flat angles P-C4'-P energy: -11.006 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -231.436329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.436329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.436329 (E_RNA) where: Base-Base interactions energy: -157.509 where: short stacking energy: -65.700 Base-Backbone interact. energy: -0.013 local terms energy: -73.913953 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -4.519 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -212.051328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.051328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.051328 (E_RNA) where: Base-Base interactions energy: -145.205 where: short stacking energy: -62.071 Base-Backbone interact. energy: -0.008 local terms energy: -66.838205 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -209.775782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.775782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.775782 (E_RNA) where: Base-Base interactions energy: -132.140 where: short stacking energy: -63.932 Base-Backbone interact. energy: 0.929 local terms energy: -78.565422 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -11.936 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: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -189.232216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.232216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.232216 (E_RNA) where: Base-Base interactions energy: -118.410 where: short stacking energy: -53.848 Base-Backbone interact. energy: -0.097 local terms energy: -70.725483 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -10.139 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -198.673014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.673014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.673014 (E_RNA) where: Base-Base interactions energy: -127.136 where: short stacking energy: -64.233 Base-Backbone interact. energy: 0.981 local terms energy: -72.518525 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -16.830 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: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -195.853894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.853894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.853894 (E_RNA) where: Base-Base interactions energy: -136.682 where: short stacking energy: -54.094 Base-Backbone interact. energy: -0.104 local terms energy: -59.067108 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -10.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -152.757944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.757944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.757944 (E_RNA) where: Base-Base interactions energy: -96.679 where: short stacking energy: -50.561 Base-Backbone interact. energy: -0.056 local terms energy: -56.022661 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -7.673 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -11.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -138.828622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.828622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.828622 (E_RNA) where: Base-Base interactions energy: -84.905 where: short stacking energy: -43.334 Base-Backbone interact. energy: -0.246 local terms energy: -53.677940 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -91.214051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.214051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.214051 (E_RNA) where: Base-Base interactions energy: -31.715 where: short stacking energy: -26.481 Base-Backbone interact. energy: -0.101 local terms energy: -59.398355 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -6.807 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: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -138.692677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.692677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.692677 (E_RNA) where: Base-Base interactions energy: -87.234 where: short stacking energy: -35.930 Base-Backbone interact. energy: -0.237 local terms energy: -51.221912 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -2.958 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: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -217.305686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.305686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.305686 (E_RNA) where: Base-Base interactions energy: -139.560 where: short stacking energy: -54.435 Base-Backbone interact. energy: -0.185 local terms energy: -77.559980 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -15.440 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: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -207.076796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.076796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.076796 (E_RNA) where: Base-Base interactions energy: -133.555 where: short stacking energy: -57.786 Base-Backbone interact. energy: -0.028 local terms energy: -73.494102 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -16.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -211.255185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.255185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.255185 (E_RNA) where: Base-Base interactions energy: -138.747 where: short stacking energy: -66.238 Base-Backbone interact. energy: -0.024 local terms energy: -72.484447 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -19.202 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -196.403057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.403057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.403057 (E_RNA) where: Base-Base interactions energy: -125.409 where: short stacking energy: -64.206 Base-Backbone interact. energy: -0.041 local terms energy: -70.952095 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -15.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -194.931976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.931976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.931976 (E_RNA) where: Base-Base interactions energy: -127.993 where: short stacking energy: -49.379 Base-Backbone interact. energy: -0.441 local terms energy: -66.498466 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -13.279 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: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -185.279898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.279898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.279898 (E_RNA) where: Base-Base interactions energy: -123.456 where: short stacking energy: -57.011 Base-Backbone interact. energy: -0.455 local terms energy: -61.368576 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -4.885 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: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -160.515793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.515793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.515793 (E_RNA) where: Base-Base interactions energy: -100.866 where: short stacking energy: -54.231 Base-Backbone interact. energy: -0.058 local terms energy: -59.591549 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -9.810 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -9.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -151.236070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.236070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.236070 (E_RNA) where: Base-Base interactions energy: -97.868 where: short stacking energy: -41.348 Base-Backbone interact. energy: 0.137 local terms energy: -53.505117 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -10.846 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -11.946 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -132.969927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.969927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.969927 (E_RNA) where: Base-Base interactions energy: -82.390 where: short stacking energy: -39.317 Base-Backbone interact. energy: -0.213 local terms energy: -50.366844 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -2.364 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -74.500455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.500455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.500455 (E_RNA) where: Base-Base interactions energy: -26.442 where: short stacking energy: -22.922 Base-Backbone interact. energy: 0.304 local terms energy: -48.362305 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -10.579 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -220.716112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.716112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.716112 (E_RNA) where: Base-Base interactions energy: -150.847 where: short stacking energy: -67.067 Base-Backbone interact. energy: -0.077 local terms energy: -69.791967 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -17.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -223.898039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.898039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.898039 (E_RNA) where: Base-Base interactions energy: -153.728 where: short stacking energy: -65.054 Base-Backbone interact. energy: -0.045 local terms energy: -70.125213 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -6.327 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: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -200.988458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.988458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.988458 (E_RNA) where: Base-Base interactions energy: -123.600 where: short stacking energy: -58.858 Base-Backbone interact. energy: -0.010 local terms energy: -77.379341 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -11.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -195.900748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.900748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.900748 (E_RNA) where: Base-Base interactions energy: -129.993 where: short stacking energy: -61.243 Base-Backbone interact. energy: -0.250 local terms energy: -65.657673 where: bonds (distance) C4'-P energy: -9.996 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -186.600747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.600747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.600747 (E_RNA) where: Base-Base interactions energy: -118.528 where: short stacking energy: -51.232 Base-Backbone interact. energy: -0.284 local terms energy: -67.788433 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -13.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -176.889769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.889769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.889769 (E_RNA) where: Base-Base interactions energy: -112.349 where: short stacking energy: -46.817 Base-Backbone interact. energy: 2.098 local terms energy: -66.638822 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -158.580417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.580417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.580417 (E_RNA) where: Base-Base interactions energy: -98.106 where: short stacking energy: -54.621 Base-Backbone interact. energy: 0.481 local terms energy: -60.955017 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -3.719 tors. eta vs tors. theta energy: -11.784 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: 263 Temperature: 1.250000 Total energy: -124.830426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.830426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.830426 (E_RNA) where: Base-Base interactions energy: -78.274 where: short stacking energy: -31.967 Base-Backbone interact. energy: 0.191 local terms energy: -46.748193 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -9.284 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -8.168 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: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -143.574637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.574637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.574637 (E_RNA) where: Base-Base interactions energy: -85.150 where: short stacking energy: -43.379 Base-Backbone interact. energy: -0.983 local terms energy: -57.442173 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -76.863647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.863647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.863647 (E_RNA) where: Base-Base interactions energy: -25.293 where: short stacking energy: -25.293 Base-Backbone interact. energy: -0.053 local terms energy: -51.516936 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -232.492823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.492823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.492823 (E_RNA) where: Base-Base interactions energy: -163.835 where: short stacking energy: -74.583 Base-Backbone interact. energy: -0.850 local terms energy: -67.807519 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -16.611 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: 264 Temperature: 0.950000 Total energy: -208.580234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.580234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.580234 (E_RNA) where: Base-Base interactions energy: -133.040 where: short stacking energy: -58.719 Base-Backbone interact. energy: -0.022 local terms energy: -75.517892 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -212.997265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.997265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.997265 (E_RNA) where: Base-Base interactions energy: -145.269 where: short stacking energy: -66.933 Base-Backbone interact. energy: -0.119 local terms energy: -67.609302 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -2.695 tors. eta vs tors. theta energy: -17.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -217.049314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.049314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.049314 (E_RNA) where: Base-Base interactions energy: -143.274 where: short stacking energy: -61.749 Base-Backbone interact. energy: -0.009 local terms energy: -73.766594 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -180.058131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.058131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.058131 (E_RNA) where: Base-Base interactions energy: -117.850 where: short stacking energy: -46.218 Base-Backbone interact. energy: -0.006 local terms energy: -62.202326 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -190.444526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.444526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.444526 (E_RNA) where: Base-Base interactions energy: -124.562 where: short stacking energy: -58.848 Base-Backbone interact. energy: -0.062 local terms energy: -65.820082 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -141.784508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.784508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.784508 (E_RNA) where: Base-Base interactions energy: -86.995 where: short stacking energy: -44.004 Base-Backbone interact. energy: -0.083 local terms energy: -54.706023 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -151.119405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.119405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.119405 (E_RNA) where: Base-Base interactions energy: -89.932 where: short stacking energy: -47.020 Base-Backbone interact. energy: -0.013 local terms energy: -61.174091 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -89.104915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.104915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.104915 (E_RNA) where: Base-Base interactions energy: -41.138 where: short stacking energy: -26.883 Base-Backbone interact. energy: -0.181 local terms energy: -47.785953 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -10.949 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: 0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -164.483134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.483134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.483134 (E_RNA) where: Base-Base interactions energy: -102.490 where: short stacking energy: -50.697 Base-Backbone interact. energy: -0.019 local terms energy: -61.973297 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -226.318832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.318832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.318832 (E_RNA) where: Base-Base interactions energy: -154.667 where: short stacking energy: -66.953 Base-Backbone interact. energy: -0.200 local terms energy: -71.451911 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -3.080 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -215.505872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.505872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.505872 (E_RNA) where: Base-Base interactions energy: -149.304 where: short stacking energy: -70.857 Base-Backbone interact. energy: -0.007 local terms energy: -66.195170 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -16.000 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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -215.347248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.347248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.347248 (E_RNA) where: Base-Base interactions energy: -140.691 where: short stacking energy: -65.282 Base-Backbone interact. energy: 0.610 local terms energy: -75.265505 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -9.876 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: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -193.772449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.772449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.772449 (E_RNA) where: Base-Base interactions energy: -122.764 where: short stacking energy: -55.123 Base-Backbone interact. energy: -0.709 local terms energy: -70.299940 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -180.893798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.893798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.893798 (E_RNA) where: Base-Base interactions energy: -113.488 where: short stacking energy: -63.009 Base-Backbone interact. energy: -0.313 local terms energy: -67.093165 where: bonds (distance) C4'-P energy: -9.128 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -11.083 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: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -179.620603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.620603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.620603 (E_RNA) where: Base-Base interactions energy: -118.762 where: short stacking energy: -53.842 Base-Backbone interact. energy: -1.194 local terms energy: -59.665374 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -6.665 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: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -145.640989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.640989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.640989 (E_RNA) where: Base-Base interactions energy: -90.517 where: short stacking energy: -34.977 Base-Backbone interact. energy: -0.318 local terms energy: -54.805509 where: bonds (distance) C4'-P energy: -9.358 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -4.213 tors. eta vs tors. theta energy: -9.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -141.954906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.954906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.954906 (E_RNA) where: Base-Base interactions energy: -92.470 where: short stacking energy: -38.374 Base-Backbone interact. energy: -0.097 local terms energy: -49.388318 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -8.764 flat angles C4'-P-C4' energy: -10.257 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -88.167028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.167028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.167028 (E_RNA) where: Base-Base interactions energy: -38.506 where: short stacking energy: -34.263 Base-Backbone interact. energy: -0.495 local terms energy: -49.165940 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -2.499 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -122.715733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.715733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.715733 (E_RNA) where: Base-Base interactions energy: -80.931 where: short stacking energy: -30.786 Base-Backbone interact. energy: -0.801 local terms energy: -40.983441 where: bonds (distance) C4'-P energy: -8.616 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: 0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -236.455871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.455871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.455871 (E_RNA) where: Base-Base interactions energy: -164.981 where: short stacking energy: -67.752 Base-Backbone interact. energy: -0.597 local terms energy: -70.877808 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -6.940 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: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -226.131459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.131459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.131459 (E_RNA) where: Base-Base interactions energy: -154.620 where: short stacking energy: -69.623 Base-Backbone interact. energy: 0.223 local terms energy: -71.733598 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -196.642543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.642543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.642543 (E_RNA) where: Base-Base interactions energy: -129.559 where: short stacking energy: -64.265 Base-Backbone interact. energy: -0.059 local terms energy: -67.024497 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -15.446 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: 266 Temperature: 1.050000 Total energy: -208.511073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.511073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.511073 (E_RNA) where: Base-Base interactions energy: -145.070 where: short stacking energy: -65.520 Base-Backbone interact. energy: -0.035 local terms energy: -63.406393 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -6.639 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: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -191.307365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.307365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.307365 (E_RNA) where: Base-Base interactions energy: -122.714 where: short stacking energy: -53.452 Base-Backbone interact. energy: -0.015 local terms energy: -68.578557 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -11.482 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: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -181.172943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.172943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.172943 (E_RNA) where: Base-Base interactions energy: -114.954 where: short stacking energy: -51.730 Base-Backbone interact. energy: -0.654 local terms energy: -65.564530 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -163.905761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.905761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.905761 (E_RNA) where: Base-Base interactions energy: -104.875 where: short stacking energy: -48.863 Base-Backbone interact. energy: -0.333 local terms energy: -58.697087 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -6.100 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: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -121.287549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.287549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.287549 (E_RNA) where: Base-Base interactions energy: -67.495 where: short stacking energy: -27.911 Base-Backbone interact. energy: -0.673 local terms energy: -53.119267 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -3.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -100.356366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.356366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.356366 (E_RNA) where: Base-Base interactions energy: -42.110 where: short stacking energy: -42.110 Base-Backbone interact. energy: -0.002 local terms energy: -58.244825 where: bonds (distance) C4'-P energy: -8.539 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -99.597729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.597729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.597729 (E_RNA) where: Base-Base interactions energy: -47.604 where: short stacking energy: -31.216 Base-Backbone interact. energy: -0.139 local terms energy: -51.854720 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -4.699 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: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -215.850042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.850042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.850042 (E_RNA) where: Base-Base interactions energy: -147.826 where: short stacking energy: -68.778 Base-Backbone interact. energy: 0.497 local terms energy: -68.520482 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -14.348 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -227.060107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.060107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.060107 (E_RNA) where: Base-Base interactions energy: -155.227 where: short stacking energy: -65.838 Base-Backbone interact. energy: -0.675 local terms energy: -71.158340 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -9.376 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: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -200.614514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.614514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.614514 (E_RNA) where: Base-Base interactions energy: -129.583 where: short stacking energy: -64.665 Base-Backbone interact. energy: -0.743 local terms energy: -70.288978 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -2.121 tors. eta vs tors. theta energy: -21.928 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: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -194.272741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.272741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.272741 (E_RNA) where: Base-Base interactions energy: -125.876 where: short stacking energy: -62.791 Base-Backbone interact. energy: -0.055 local terms energy: -68.341170 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -16.191 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: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -173.128366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.128366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.128366 (E_RNA) where: Base-Base interactions energy: -115.235 where: short stacking energy: -51.398 Base-Backbone interact. energy: 0.372 local terms energy: -58.265170 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -11.022 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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -182.879598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.879598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.879598 (E_RNA) where: Base-Base interactions energy: -111.223 where: short stacking energy: -41.622 Base-Backbone interact. energy: -0.786 local terms energy: -70.870361 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -9.441 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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -188.931545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.931545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.931545 (E_RNA) where: Base-Base interactions energy: -119.418 where: short stacking energy: -44.285 Base-Backbone interact. energy: -0.183 local terms energy: -69.330142 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -9.873 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -10.945 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: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -128.404484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.404484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.404484 (E_RNA) where: Base-Base interactions energy: -77.397 where: short stacking energy: -40.009 Base-Backbone interact. energy: -0.224 local terms energy: -50.783427 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -7.780 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: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -81.056726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.056726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.056726 (E_RNA) where: Base-Base interactions energy: -40.048 where: short stacking energy: -35.099 Base-Backbone interact. energy: 0.522 local terms energy: -41.531269 where: bonds (distance) C4'-P energy: -5.781 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -3.711 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: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -75.711133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.711133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.711133 (E_RNA) where: Base-Base interactions energy: -23.935 where: short stacking energy: -23.935 Base-Backbone interact. energy: -0.821 local terms energy: -50.954391 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -222.242058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.242058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.242058 (E_RNA) where: Base-Base interactions energy: -151.384 where: short stacking energy: -61.595 Base-Backbone interact. energy: -0.186 local terms energy: -70.671935 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -11.274 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -13.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -209.179445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.179445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.179445 (E_RNA) where: Base-Base interactions energy: -133.821 where: short stacking energy: -58.802 Base-Backbone interact. energy: -0.620 local terms energy: -74.738442 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -206.031833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.031833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.031833 (E_RNA) where: Base-Base interactions energy: -129.073 where: short stacking energy: -58.373 Base-Backbone interact. energy: -0.126 local terms energy: -76.833210 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -213.242078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.242078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.242078 (E_RNA) where: Base-Base interactions energy: -143.603 where: short stacking energy: -55.699 Base-Backbone interact. energy: -1.261 local terms energy: -68.377850 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -191.465702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.465702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.465702 (E_RNA) where: Base-Base interactions energy: -126.766 where: short stacking energy: -48.139 Base-Backbone interact. energy: -0.415 local terms energy: -64.285206 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -4.406 tors. eta vs tors. theta energy: -11.912 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: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -175.357954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.357954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.357954 (E_RNA) where: Base-Base interactions energy: -111.390 where: short stacking energy: -52.537 Base-Backbone interact. energy: -0.183 local terms energy: -63.784796 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -165.690732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.690732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.690732 (E_RNA) where: Base-Base interactions energy: -109.549 where: short stacking energy: -45.451 Base-Backbone interact. energy: -1.010 local terms energy: -55.131163 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -8.119 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: 268 Temperature: 1.250000 Total energy: -140.353389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.353389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.353389 (E_RNA) where: Base-Base interactions energy: -87.043 where: short stacking energy: -41.438 Base-Backbone interact. energy: -0.283 local terms energy: -53.027410 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -2.857 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -83.275876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.275876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.275876 (E_RNA) where: Base-Base interactions energy: -37.874 where: short stacking energy: -34.867 Base-Backbone interact. energy: -0.176 local terms energy: -45.225927 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -9.343 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: 0.023 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: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -80.670597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.670597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.670597 (E_RNA) where: Base-Base interactions energy: -27.217 where: short stacking energy: -27.217 Base-Backbone interact. energy: -0.099 local terms energy: -53.354768 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -226.334645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.334645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.334645 (E_RNA) where: Base-Base interactions energy: -153.411 where: short stacking energy: -67.646 Base-Backbone interact. energy: -0.382 local terms energy: -72.541250 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -200.741830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.741830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.741830 (E_RNA) where: Base-Base interactions energy: -129.283 where: short stacking energy: -54.344 Base-Backbone interact. energy: -0.141 local terms energy: -71.317945 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -212.086871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.086871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.086871 (E_RNA) where: Base-Base interactions energy: -134.737 where: short stacking energy: -64.844 Base-Backbone interact. energy: -0.843 local terms energy: -76.506549 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -18.957 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: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -200.060987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.060987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.060987 (E_RNA) where: Base-Base interactions energy: -127.924 where: short stacking energy: -49.648 Base-Backbone interact. energy: 0.858 local terms energy: -72.994637 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -200.426448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.426448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.426448 (E_RNA) where: Base-Base interactions energy: -142.747 where: short stacking energy: -55.660 Base-Backbone interact. energy: -1.098 local terms energy: -56.581150 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -3.358 flat angles P-C4'-P energy: -6.123 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: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -166.836122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.836122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.836122 (E_RNA) where: Base-Base interactions energy: -99.883 where: short stacking energy: -56.679 Base-Backbone interact. energy: -0.046 local terms energy: -66.906715 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -174.875956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.875956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.875956 (E_RNA) where: Base-Base interactions energy: -111.223 where: short stacking energy: -48.752 Base-Backbone interact. energy: -1.065 local terms energy: -62.587289 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -10.389 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -11.031 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: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -88.567684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.567684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.567684 (E_RNA) where: Base-Base interactions energy: -35.858 where: short stacking energy: -35.641 Base-Backbone interact. energy: 0.169 local terms energy: -52.879232 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -78.995571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.995571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.995571 (E_RNA) where: Base-Base interactions energy: -29.530 where: short stacking energy: -29.359 Base-Backbone interact. energy: 0.191 local terms energy: -49.656526 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -85.890923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.890923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.890923 (E_RNA) where: Base-Base interactions energy: -38.258 where: short stacking energy: -33.412 Base-Backbone interact. energy: -0.120 local terms energy: -47.513500 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -5.079 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: 270 Temperature: 0.900000 Total energy: -231.626839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.626839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.626839 (E_RNA) where: Base-Base interactions energy: -157.715 where: short stacking energy: -75.465 Base-Backbone interact. energy: -0.027 local terms energy: -73.884370 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -19.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -218.717659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.717659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.717659 (E_RNA) where: Base-Base interactions energy: -146.888 where: short stacking energy: -62.193 Base-Backbone interact. energy: -0.049 local terms energy: -71.780806 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -13.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -200.011680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.011680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.011680 (E_RNA) where: Base-Base interactions energy: -133.668 where: short stacking energy: -60.607 Base-Backbone interact. energy: -0.377 local terms energy: -65.966859 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -9.346 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: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -199.995005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.995005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.995005 (E_RNA) where: Base-Base interactions energy: -127.457 where: short stacking energy: -54.338 Base-Backbone interact. energy: 0.143 local terms energy: -72.681167 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -195.301041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.301041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.301041 (E_RNA) where: Base-Base interactions energy: -120.802 where: short stacking energy: -65.722 Base-Backbone interact. energy: -0.002 local terms energy: -74.497460 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -201.793798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.793798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.793798 (E_RNA) where: Base-Base interactions energy: -144.021 where: short stacking energy: -59.516 Base-Backbone interact. energy: -0.013 local terms energy: -57.759955 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: 0.245 tors. eta vs tors. theta energy: -17.142 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: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -176.359921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.359921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.359921 (E_RNA) where: Base-Base interactions energy: -106.459 where: short stacking energy: -51.182 Base-Backbone interact. energy: -0.623 local terms energy: -69.277911 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -97.809534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.809534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.809534 (E_RNA) where: Base-Base interactions energy: -49.610 where: short stacking energy: -37.323 Base-Backbone interact. energy: -0.105 local terms energy: -48.095349 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -10.603 flat angles P-C4'-P energy: -0.793 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -89.311160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.311160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.311160 (E_RNA) where: Base-Base interactions energy: -41.996 where: short stacking energy: -32.287 Base-Backbone interact. energy: -0.077 local terms energy: -47.237605 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -77.384823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.384823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.384823 (E_RNA) where: Base-Base interactions energy: -27.393 where: short stacking energy: -20.772 Base-Backbone interact. energy: -0.049 local terms energy: -49.942255 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: 2.771 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: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -234.201877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.201877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.201877 (E_RNA) where: Base-Base interactions energy: -157.164 where: short stacking energy: -74.110 Base-Backbone interact. energy: -0.008 local terms energy: -77.030059 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -226.798471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.798471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.798471 (E_RNA) where: Base-Base interactions energy: -154.169 where: short stacking energy: -68.175 Base-Backbone interact. energy: -0.021 local terms energy: -72.608748 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -17.196 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: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -224.799437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.799437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.799437 (E_RNA) where: Base-Base interactions energy: -155.306 where: short stacking energy: -61.953 Base-Backbone interact. energy: -0.214 local terms energy: -69.279344 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -12.263 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -190.974546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.974546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.974546 (E_RNA) where: Base-Base interactions energy: -120.092 where: short stacking energy: -66.736 Base-Backbone interact. energy: -0.011 local terms energy: -70.870936 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -15.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -194.794100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.794100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.794100 (E_RNA) where: Base-Base interactions energy: -123.323 where: short stacking energy: -53.043 Base-Backbone interact. energy: -0.085 local terms energy: -71.385260 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -14.156 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: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -164.343962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.343962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.343962 (E_RNA) where: Base-Base interactions energy: -103.843 where: short stacking energy: -48.376 Base-Backbone interact. energy: -0.305 local terms energy: -60.195469 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -11.412 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -176.683315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.683315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.683315 (E_RNA) where: Base-Base interactions energy: -117.033 where: short stacking energy: -43.009 Base-Backbone interact. energy: -0.527 local terms energy: -59.123723 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -11.911 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -90.664151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.664151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.664151 (E_RNA) where: Base-Base interactions energy: -39.624 where: short stacking energy: -29.616 Base-Backbone interact. energy: -0.034 local terms energy: -51.007017 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -2.837 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: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -94.639791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.639791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.639791 (E_RNA) where: Base-Base interactions energy: -40.807 where: short stacking energy: -40.807 Base-Backbone interact. energy: -0.157 local terms energy: -53.675942 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -13.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -88.462784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.462784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.462784 (E_RNA) where: Base-Base interactions energy: -33.124 where: short stacking energy: -32.431 Base-Backbone interact. energy: -0.205 local terms energy: -55.133038 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -231.470852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.470852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.470852 (E_RNA) where: Base-Base interactions energy: -162.256 where: short stacking energy: -71.147 Base-Backbone interact. energy: -0.002 local terms energy: -69.212074 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -6.112 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: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -239.520122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.520122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.520122 (E_RNA) where: Base-Base interactions energy: -164.284 where: short stacking energy: -75.929 Base-Backbone interact. energy: -0.214 local terms energy: -75.022696 where: bonds (distance) C4'-P energy: -10.920 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -23.054 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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -216.099844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.099844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.099844 (E_RNA) where: Base-Base interactions energy: -147.433 where: short stacking energy: -63.773 Base-Backbone interact. energy: -1.083 local terms energy: -67.583740 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -15.810 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: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -185.242087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.242087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.242087 (E_RNA) where: Base-Base interactions energy: -115.236 where: short stacking energy: -60.185 Base-Backbone interact. energy: -0.802 local terms energy: -69.203993 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -14.457 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: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -188.018454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.018454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.018454 (E_RNA) where: Base-Base interactions energy: -116.694 where: short stacking energy: -50.489 Base-Backbone interact. energy: -0.078 local terms energy: -71.247167 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -136.439900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.439900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.439900 (E_RNA) where: Base-Base interactions energy: -78.471 where: short stacking energy: -43.923 Base-Backbone interact. energy: -0.098 local terms energy: -57.871498 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -11.441 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -10.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -171.236661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.236661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.236661 (E_RNA) where: Base-Base interactions energy: -117.417 where: short stacking energy: -44.673 Base-Backbone interact. energy: -1.048 local terms energy: -52.772187 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -3.539 tors. eta vs tors. theta energy: -6.443 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: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -105.955406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.955406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.955406 (E_RNA) where: Base-Base interactions energy: -48.608 where: short stacking energy: -30.839 Base-Backbone interact. energy: -0.112 local terms energy: -57.235269 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -91.772913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.772913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.772913 (E_RNA) where: Base-Base interactions energy: -37.901 where: short stacking energy: -37.901 Base-Backbone interact. energy: 0.797 local terms energy: -54.668840 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -85.618270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.618270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.618270 (E_RNA) where: Base-Base interactions energy: -41.597 where: short stacking energy: -27.592 Base-Backbone interact. energy: -0.278 local terms energy: -43.743656 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -9.353 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -1.404 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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -228.706071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.706071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.706071 (E_RNA) where: Base-Base interactions energy: -154.912 where: short stacking energy: -71.357 Base-Backbone interact. energy: -0.055 local terms energy: -73.738710 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -224.415043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.415043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.415043 (E_RNA) where: Base-Base interactions energy: -146.070 where: short stacking energy: -64.762 Base-Backbone interact. energy: -0.095 local terms energy: -78.249758 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -218.789608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.789608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.789608 (E_RNA) where: Base-Base interactions energy: -145.185 where: short stacking energy: -57.997 Base-Backbone interact. energy: 0.815 local terms energy: -74.419345 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -16.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -198.989334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.989334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.989334 (E_RNA) where: Base-Base interactions energy: -136.589 where: short stacking energy: -55.497 Base-Backbone interact. energy: -0.116 local terms energy: -62.285101 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -14.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -188.891073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.891073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.891073 (E_RNA) where: Base-Base interactions energy: -117.086 where: short stacking energy: -56.566 Base-Backbone interact. energy: -0.300 local terms energy: -71.504318 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -10.556 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: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -184.926139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.926139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.926139 (E_RNA) where: Base-Base interactions energy: -127.184 where: short stacking energy: -47.407 Base-Backbone interact. energy: -0.174 local terms energy: -57.567739 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -3.018 tors. eta vs tors. theta energy: -13.498 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: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -142.795053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.795053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.795053 (E_RNA) where: Base-Base interactions energy: -92.657 where: short stacking energy: -44.965 Base-Backbone interact. energy: -0.114 local terms energy: -50.023443 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -6.481 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -10.259 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: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -94.126648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.126648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.126648 (E_RNA) where: Base-Base interactions energy: -39.574 where: short stacking energy: -33.654 Base-Backbone interact. energy: 0.246 local terms energy: -54.798762 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -8.279 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -82.157653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.157653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.157653 (E_RNA) where: Base-Base interactions energy: -32.695 where: short stacking energy: -30.788 Base-Backbone interact. energy: -0.007 local terms energy: -49.456231 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -3.877 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -90.915105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.915105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.915105 (E_RNA) where: Base-Base interactions energy: -38.852 where: short stacking energy: -29.678 Base-Backbone interact. energy: -0.066 local terms energy: -51.996833 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -9.607 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: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -234.121789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.121789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.121789 (E_RNA) where: Base-Base interactions energy: -161.957 where: short stacking energy: -70.664 Base-Backbone interact. energy: -0.047 local terms energy: -72.117506 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -15.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -220.778722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.778722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.778722 (E_RNA) where: Base-Base interactions energy: -148.440 where: short stacking energy: -62.442 Base-Backbone interact. energy: -0.055 local terms energy: -72.284241 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -14.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -211.878761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.878761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.878761 (E_RNA) where: Base-Base interactions energy: -140.723 where: short stacking energy: -62.110 Base-Backbone interact. energy: -0.326 local terms energy: -70.829263 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -16.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -194.943512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.943512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.943512 (E_RNA) where: Base-Base interactions energy: -131.829 where: short stacking energy: -57.707 Base-Backbone interact. energy: -0.073 local terms energy: -63.041708 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -13.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -188.187830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.187830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.187830 (E_RNA) where: Base-Base interactions energy: -117.736 where: short stacking energy: -53.075 Base-Backbone interact. energy: -0.202 local terms energy: -70.250096 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -14.951 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: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -185.899766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.899766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.899766 (E_RNA) where: Base-Base interactions energy: -120.074 where: short stacking energy: -50.889 Base-Backbone interact. energy: -0.008 local terms energy: -65.818309 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -11.032 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: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -140.270121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.270121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.270121 (E_RNA) where: Base-Base interactions energy: -83.006 where: short stacking energy: -47.990 Base-Backbone interact. energy: -0.045 local terms energy: -57.218927 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -10.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -85.576839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.576839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.576839 (E_RNA) where: Base-Base interactions energy: -30.252 where: short stacking energy: -26.201 Base-Backbone interact. energy: -1.096 local terms energy: -54.229291 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -94.718591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.718591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.718591 (E_RNA) where: Base-Base interactions energy: -37.125 where: short stacking energy: -37.125 Base-Backbone interact. energy: -0.031 local terms energy: -57.563412 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -6.688 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: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -85.673507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.673507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.673507 (E_RNA) where: Base-Base interactions energy: -31.204 where: short stacking energy: -19.175 Base-Backbone interact. energy: -0.105 local terms energy: -54.364432 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: 0.561 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: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -232.634349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.634349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.634349 (E_RNA) where: Base-Base interactions energy: -163.045 where: short stacking energy: -72.733 Base-Backbone interact. energy: -0.007 local terms energy: -69.582635 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -2.892 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -216.025162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.025162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.025162 (E_RNA) where: Base-Base interactions energy: -145.205 where: short stacking energy: -63.259 Base-Backbone interact. energy: -0.239 local terms energy: -70.580513 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -16.944 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: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -221.471364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.471364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.471364 (E_RNA) where: Base-Base interactions energy: -148.976 where: short stacking energy: -62.815 Base-Backbone interact. energy: -0.349 local terms energy: -72.146272 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -16.475 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: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -184.321563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.321563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.321563 (E_RNA) where: Base-Base interactions energy: -115.537 where: short stacking energy: -57.785 Base-Backbone interact. energy: -0.870 local terms energy: -67.915085 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -11.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -185.242674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.242674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.242674 (E_RNA) where: Base-Base interactions energy: -123.490 where: short stacking energy: -44.802 Base-Backbone interact. energy: 1.498 local terms energy: -63.251036 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -4.019 tors. eta vs tors. theta energy: -12.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -185.849929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.849929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.849929 (E_RNA) where: Base-Base interactions energy: -124.673 where: short stacking energy: -40.600 Base-Backbone interact. energy: 3.464 local terms energy: -64.640850 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -172.189133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.189133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.189133 (E_RNA) where: Base-Base interactions energy: -110.912 where: short stacking energy: -45.906 Base-Backbone interact. energy: -0.176 local terms energy: -61.101150 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -93.366430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.366430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.366430 (E_RNA) where: Base-Base interactions energy: -41.318 where: short stacking energy: -32.358 Base-Backbone interact. energy: 1.605 local terms energy: -53.653424 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -128.657891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.657891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.657891 (E_RNA) where: Base-Base interactions energy: -79.597 where: short stacking energy: -36.300 Base-Backbone interact. energy: 1.106 local terms energy: -50.166648 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -11.255 flat angles C4'-P-C4' energy: -10.842 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -79.465284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.465284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.465284 (E_RNA) where: Base-Base interactions energy: -31.008 where: short stacking energy: -22.632 Base-Backbone interact. energy: -0.281 local terms energy: -48.176024 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -225.043636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.043636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.043636 (E_RNA) where: Base-Base interactions energy: -154.339 where: short stacking energy: -77.298 Base-Backbone interact. energy: -0.040 local terms energy: -70.664686 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -221.468408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.468408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.468408 (E_RNA) where: Base-Base interactions energy: -146.444 where: short stacking energy: -66.858 Base-Backbone interact. energy: -0.100 local terms energy: -74.924570 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -188.256281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.256281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.256281 (E_RNA) where: Base-Base interactions energy: -116.246 where: short stacking energy: -60.635 Base-Backbone interact. energy: -0.019 local terms energy: -71.991423 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -13.264 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: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -202.668619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.668619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.668619 (E_RNA) where: Base-Base interactions energy: -138.963 where: short stacking energy: -57.028 Base-Backbone interact. energy: 0.562 local terms energy: -64.267759 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -199.795730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.795730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.795730 (E_RNA) where: Base-Base interactions energy: -127.079 where: short stacking energy: -60.156 Base-Backbone interact. energy: -0.295 local terms energy: -72.422007 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -18.097 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: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -178.770124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.770124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.770124 (E_RNA) where: Base-Base interactions energy: -120.518 where: short stacking energy: -42.890 Base-Backbone interact. energy: -0.154 local terms energy: -58.097271 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -8.493 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -12.407 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: 276 Temperature: 1.200000 Total energy: -110.661665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.661665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.661665 (E_RNA) where: Base-Base interactions energy: -60.794 where: short stacking energy: -45.379 Base-Backbone interact. energy: -0.682 local terms energy: -49.185697 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -8.514 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: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -171.539663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.539663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.539663 (E_RNA) where: Base-Base interactions energy: -113.602 where: short stacking energy: -47.721 Base-Backbone interact. energy: -0.299 local terms energy: -57.638125 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -8.296 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: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -97.439901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.439901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.439901 (E_RNA) where: Base-Base interactions energy: -42.571 where: short stacking energy: -37.969 Base-Backbone interact. energy: -0.105 local terms energy: -54.763193 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -83.610960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.610960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.610960 (E_RNA) where: Base-Base interactions energy: -37.031 where: short stacking energy: -24.900 Base-Backbone interact. energy: -0.264 local terms energy: -46.315402 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -9.081 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -229.201395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.201395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.201395 (E_RNA) where: Base-Base interactions energy: -159.412 where: short stacking energy: -67.837 Base-Backbone interact. energy: -0.484 local terms energy: -69.305370 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -0.798 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: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -216.367067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.367067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.367067 (E_RNA) where: Base-Base interactions energy: -150.847 where: short stacking energy: -62.967 Base-Backbone interact. energy: -0.110 local terms energy: -65.410473 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -5.203 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: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -195.162303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.162303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.162303 (E_RNA) where: Base-Base interactions energy: -119.901 where: short stacking energy: -65.422 Base-Backbone interact. energy: -0.002 local terms energy: -75.258678 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -11.222 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -196.031348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.031348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.031348 (E_RNA) where: Base-Base interactions energy: -135.483 where: short stacking energy: -59.569 Base-Backbone interact. energy: -1.130 local terms energy: -59.418586 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -11.664 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -11.988 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: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -196.848099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.848099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.848099 (E_RNA) where: Base-Base interactions energy: -132.961 where: short stacking energy: -56.277 Base-Backbone interact. energy: 0.596 local terms energy: -64.483013 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -185.438001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.438001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.438001 (E_RNA) where: Base-Base interactions energy: -121.377 where: short stacking energy: -49.816 Base-Backbone interact. energy: -0.433 local terms energy: -63.628109 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -7.368 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: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -131.405366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.405366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.405366 (E_RNA) where: Base-Base interactions energy: -76.874 where: short stacking energy: -41.596 Base-Backbone interact. energy: -0.146 local terms energy: -54.385416 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -11.610 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -3.956 tors. eta vs tors. theta energy: -8.290 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: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -169.849438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.849438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.849438 (E_RNA) where: Base-Base interactions energy: -112.521 where: short stacking energy: -40.794 Base-Backbone interact. energy: -0.925 local terms energy: -56.403555 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -77.356826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.356826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.356826 (E_RNA) where: Base-Base interactions energy: -31.216 where: short stacking energy: -31.216 Base-Backbone interact. energy: 1.373 local terms energy: -47.514622 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -10.764 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -77.781375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.781375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.781375 (E_RNA) where: Base-Base interactions energy: -28.814 where: short stacking energy: -28.814 Base-Backbone interact. energy: -0.270 local terms energy: -48.698124 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -10.114 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -229.814229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.814229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.814229 (E_RNA) where: Base-Base interactions energy: -156.230 where: short stacking energy: -69.822 Base-Backbone interact. energy: -0.058 local terms energy: -73.525949 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -216.205811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.205811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.205811 (E_RNA) where: Base-Base interactions energy: -150.232 where: short stacking energy: -64.722 Base-Backbone interact. energy: -0.128 local terms energy: -65.845421 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -12.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -196.322963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.322963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.322963 (E_RNA) where: Base-Base interactions energy: -131.128 where: short stacking energy: -64.943 Base-Backbone interact. energy: 0.145 local terms energy: -65.340295 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -15.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -184.868838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.868838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.868838 (E_RNA) where: Base-Base interactions energy: -119.555 where: short stacking energy: -58.505 Base-Backbone interact. energy: -0.042 local terms energy: -65.272063 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -194.728014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.728014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.728014 (E_RNA) where: Base-Base interactions energy: -137.489 where: short stacking energy: -60.184 Base-Backbone interact. energy: -0.252 local terms energy: -56.986929 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -1.652 tors. eta vs tors. theta energy: -10.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -186.045992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.045992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.045992 (E_RNA) where: Base-Base interactions energy: -122.498 where: short stacking energy: -54.019 Base-Backbone interact. energy: -0.021 local terms energy: -63.527038 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -12.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -184.464336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.464336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.464336 (E_RNA) where: Base-Base interactions energy: -129.833 where: short stacking energy: -50.676 Base-Backbone interact. energy: 0.086 local terms energy: -54.717082 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -2.663 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -129.942350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.942350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.942350 (E_RNA) where: Base-Base interactions energy: -70.883 where: short stacking energy: -27.544 Base-Backbone interact. energy: 0.357 local terms energy: -59.416089 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -3.265 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -86.952567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.952567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.952567 (E_RNA) where: Base-Base interactions energy: -40.750 where: short stacking energy: -40.750 Base-Backbone interact. energy: -0.061 local terms energy: -46.141045 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -8.342 flat angles C4'-P-C4' energy: -10.501 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -78.342002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.342002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.342002 (E_RNA) where: Base-Base interactions energy: -23.728 where: short stacking energy: -23.728 Base-Backbone interact. energy: -0.110 local terms energy: -54.504302 where: bonds (distance) C4'-P energy: -8.529 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -1.978 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: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -223.586756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.586756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.586756 (E_RNA) where: Base-Base interactions energy: -149.508 where: short stacking energy: -66.575 Base-Backbone interact. energy: -0.027 local terms energy: -74.051762 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -18.008 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: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -220.102128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.102128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.102128 (E_RNA) where: Base-Base interactions energy: -144.472 where: short stacking energy: -74.638 Base-Backbone interact. energy: -0.974 local terms energy: -74.656546 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -208.713863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.713863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.713863 (E_RNA) where: Base-Base interactions energy: -143.884 where: short stacking energy: -60.738 Base-Backbone interact. energy: 0.010 local terms energy: -64.840731 where: bonds (distance) C4'-P energy: -10.174 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -197.174166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.174166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.174166 (E_RNA) where: Base-Base interactions energy: -127.135 where: short stacking energy: -53.090 Base-Backbone interact. energy: 0.438 local terms energy: -70.476820 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -16.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -179.569003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.569003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.569003 (E_RNA) where: Base-Base interactions energy: -106.954 where: short stacking energy: -63.910 Base-Backbone interact. energy: -0.002 local terms energy: -72.612868 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -20.377 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: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -188.366698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.366698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.366698 (E_RNA) where: Base-Base interactions energy: -113.305 where: short stacking energy: -53.279 Base-Backbone interact. energy: -0.094 local terms energy: -74.967357 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -154.588940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.588940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.588940 (E_RNA) where: Base-Base interactions energy: -96.113 where: short stacking energy: -45.397 Base-Backbone interact. energy: -0.207 local terms energy: -58.269506 where: bonds (distance) C4'-P energy: -7.208 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -134.654983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.654983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.654983 (E_RNA) where: Base-Base interactions energy: -79.629 where: short stacking energy: -38.363 Base-Backbone interact. energy: -0.146 local terms energy: -54.880123 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -11.379 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -6.582 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -90.100785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.100785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.100785 (E_RNA) where: Base-Base interactions energy: -34.402 where: short stacking energy: -31.811 Base-Backbone interact. energy: 2.100 local terms energy: -57.799099 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -10.838 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -5.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -75.933721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.933721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.933721 (E_RNA) where: Base-Base interactions energy: -31.020 where: short stacking energy: -31.020 Base-Backbone interact. energy: 0.658 local terms energy: -45.572217 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -9.574 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -236.560468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.560468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.560468 (E_RNA) where: Base-Base interactions energy: -161.180 where: short stacking energy: -69.746 Base-Backbone interact. energy: -0.043 local terms energy: -75.336919 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -212.864465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.864465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.864465 (E_RNA) where: Base-Base interactions energy: -134.405 where: short stacking energy: -66.666 Base-Backbone interact. energy: -0.068 local terms energy: -78.390817 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -21.089 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: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -218.984688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.984688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.984688 (E_RNA) where: Base-Base interactions energy: -149.746 where: short stacking energy: -61.577 Base-Backbone interact. energy: -0.068 local terms energy: -69.170080 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -13.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -202.584986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.584986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.584986 (E_RNA) where: Base-Base interactions energy: -119.173 where: short stacking energy: -53.474 Base-Backbone interact. energy: -0.666 local terms energy: -82.745937 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -15.546 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: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -203.931282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.931282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.931282 (E_RNA) where: Base-Base interactions energy: -141.495 where: short stacking energy: -63.031 Base-Backbone interact. energy: -0.372 local terms energy: -62.064567 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -11.059 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -2.502 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -181.193970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.193970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.193970 (E_RNA) where: Base-Base interactions energy: -114.323 where: short stacking energy: -62.227 Base-Backbone interact. energy: 0.616 local terms energy: -67.486710 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -9.135 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: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -153.542479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.542479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.542479 (E_RNA) where: Base-Base interactions energy: -90.676 where: short stacking energy: -43.639 Base-Backbone interact. energy: -0.218 local terms energy: -62.649101 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -85.679642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.679642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.679642 (E_RNA) where: Base-Base interactions energy: -34.435 where: short stacking energy: -33.882 Base-Backbone interact. energy: -0.104 local terms energy: -51.140821 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -2.255 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: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -88.347733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.347733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.347733 (E_RNA) where: Base-Base interactions energy: -38.691 where: short stacking energy: -38.691 Base-Backbone interact. energy: -0.106 local terms energy: -49.549811 where: bonds (distance) C4'-P energy: -9.235 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -10.391 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -8.047 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: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -92.275238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.275238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.275238 (E_RNA) where: Base-Base interactions energy: -32.591 where: short stacking energy: -31.677 Base-Backbone interact. energy: -0.155 local terms energy: -59.530147 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -228.931682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.931682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.931682 (E_RNA) where: Base-Base interactions energy: -155.982 where: short stacking energy: -67.898 Base-Backbone interact. energy: -0.436 local terms energy: -72.514189 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -19.491 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: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -226.119719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.119719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.119719 (E_RNA) where: Base-Base interactions energy: -152.872 where: short stacking energy: -65.278 Base-Backbone interact. energy: -1.393 local terms energy: -71.854723 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -202.879137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.879137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.879137 (E_RNA) where: Base-Base interactions energy: -135.916 where: short stacking energy: -62.206 Base-Backbone interact. energy: -0.048 local terms energy: -66.915372 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -7.644 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: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -217.603561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.603561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.603561 (E_RNA) where: Base-Base interactions energy: -140.807 where: short stacking energy: -67.426 Base-Backbone interact. energy: -0.538 local terms energy: -76.258701 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -209.727992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.727992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.727992 (E_RNA) where: Base-Base interactions energy: -137.668 where: short stacking energy: -64.702 Base-Backbone interact. energy: -0.008 local terms energy: -72.052114 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -7.278 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: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -160.686702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.686702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.686702 (E_RNA) where: Base-Base interactions energy: -90.954 where: short stacking energy: -56.497 Base-Backbone interact. energy: -0.074 local terms energy: -69.659085 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -11.142 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -170.570794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.570794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.570794 (E_RNA) where: Base-Base interactions energy: -110.473 where: short stacking energy: -58.663 Base-Backbone interact. energy: -0.130 local terms energy: -59.968121 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -7.188 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -9.843 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: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -85.318589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.318589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.318589 (E_RNA) where: Base-Base interactions energy: -35.592 where: short stacking energy: -31.130 Base-Backbone interact. energy: 3.078 local terms energy: -52.804898 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -2.603 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: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -86.325710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.325710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.325710 (E_RNA) where: Base-Base interactions energy: -33.118 where: short stacking energy: -32.540 Base-Backbone interact. energy: -0.229 local terms energy: -52.978310 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -75.226252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.226252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.226252 (E_RNA) where: Base-Base interactions energy: -31.797 where: short stacking energy: -11.094 Base-Backbone interact. energy: 0.311 local terms energy: -43.739726 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: 2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -232.406505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.406505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.406505 (E_RNA) where: Base-Base interactions energy: -156.629 where: short stacking energy: -73.406 Base-Backbone interact. energy: -0.070 local terms energy: -75.707567 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -205.370229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.370229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.370229 (E_RNA) where: Base-Base interactions energy: -129.586 where: short stacking energy: -58.987 Base-Backbone interact. energy: -0.019 local terms energy: -75.765792 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -208.965086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.965086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.965086 (E_RNA) where: Base-Base interactions energy: -140.148 where: short stacking energy: -54.447 Base-Backbone interact. energy: -0.364 local terms energy: -68.453240 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -4.051 tors. eta vs tors. theta energy: -12.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -205.450315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.450315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.450315 (E_RNA) where: Base-Base interactions energy: -136.469 where: short stacking energy: -67.126 Base-Backbone interact. energy: -0.304 local terms energy: -68.677524 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -14.401 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: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -173.833987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.833987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.833987 (E_RNA) where: Base-Base interactions energy: -111.829 where: short stacking energy: -60.212 Base-Backbone interact. energy: -0.014 local terms energy: -61.990567 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -3.269 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: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -197.479150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.479150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.479150 (E_RNA) where: Base-Base interactions energy: -127.818 where: short stacking energy: -52.661 Base-Backbone interact. energy: -0.010 local terms energy: -69.650790 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -17.577 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: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -163.450895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.450895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.450895 (E_RNA) where: Base-Base interactions energy: -103.948 where: short stacking energy: -58.865 Base-Backbone interact. energy: -0.004 local terms energy: -59.499037 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -9.916 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: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -99.338012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.338012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.338012 (E_RNA) where: Base-Base interactions energy: -43.093 where: short stacking energy: -27.348 Base-Backbone interact. energy: -0.381 local terms energy: -55.863773 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -6.064 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: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -83.110897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.110897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.110897 (E_RNA) where: Base-Base interactions energy: -35.678 where: short stacking energy: -25.341 Base-Backbone interact. energy: 0.405 local terms energy: -47.837800 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -1.580 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -81.885244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.885244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.885244 (E_RNA) where: Base-Base interactions energy: -36.042 where: short stacking energy: -36.042 Base-Backbone interact. energy: -0.133 local terms energy: -45.710478 where: bonds (distance) C4'-P energy: -8.954 bonds (distance) P-C4' energy: -9.115 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -239.501848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.501848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.501848 (E_RNA) where: Base-Base interactions energy: -164.272 where: short stacking energy: -77.399 Base-Backbone interact. energy: -0.040 local terms energy: -75.189809 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -209.311416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.311416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.311416 (E_RNA) where: Base-Base interactions energy: -138.250 where: short stacking energy: -60.225 Base-Backbone interact. energy: -0.041 local terms energy: -71.020781 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -8.731 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -214.630220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.630220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.630220 (E_RNA) where: Base-Base interactions energy: -146.672 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.170 local terms energy: -67.788469 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -8.169 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: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -184.442836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.442836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.442836 (E_RNA) where: Base-Base interactions energy: -114.786 where: short stacking energy: -64.494 Base-Backbone interact. energy: -0.400 local terms energy: -69.256354 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -16.753 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: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -171.837453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.837453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.837453 (E_RNA) where: Base-Base interactions energy: -110.078 where: short stacking energy: -46.874 Base-Backbone interact. energy: -0.112 local terms energy: -61.648036 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -186.643481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.643481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.643481 (E_RNA) where: Base-Base interactions energy: -123.029 where: short stacking energy: -58.291 Base-Backbone interact. energy: -0.037 local terms energy: -63.577582 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -156.123614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.123614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.123614 (E_RNA) where: Base-Base interactions energy: -101.249 where: short stacking energy: -44.484 Base-Backbone interact. energy: -0.398 local terms energy: -54.476853 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -10.983 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -91.153370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.153370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.153370 (E_RNA) where: Base-Base interactions energy: -41.008 where: short stacking energy: -34.815 Base-Backbone interact. energy: 1.579 local terms energy: -51.724409 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -0.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -85.551724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.551724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.551724 (E_RNA) where: Base-Base interactions energy: -36.542 where: short stacking energy: -25.794 Base-Backbone interact. energy: -0.395 local terms energy: -48.614439 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -11.075 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -89.878471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.878471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.878471 (E_RNA) where: Base-Base interactions energy: -42.569 where: short stacking energy: -28.950 Base-Backbone interact. energy: -0.635 local terms energy: -46.674016 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -9.723 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -0.533 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: 284 Temperature: 0.900000 Total energy: -228.865754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.865754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.865754 (E_RNA) where: Base-Base interactions energy: -155.486 where: short stacking energy: -65.634 Base-Backbone interact. energy: -0.091 local terms energy: -73.289055 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -198.573398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.573398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.573398 (E_RNA) where: Base-Base interactions energy: -123.753 where: short stacking energy: -65.702 Base-Backbone interact. energy: -0.119 local terms energy: -74.701487 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -191.166087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.166087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.166087 (E_RNA) where: Base-Base interactions energy: -120.176 where: short stacking energy: -63.645 Base-Backbone interact. energy: -0.489 local terms energy: -70.501383 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -206.987819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.987819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.987819 (E_RNA) where: Base-Base interactions energy: -128.696 where: short stacking energy: -58.462 Base-Backbone interact. energy: -0.093 local terms energy: -78.199064 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -201.462048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.462048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.462048 (E_RNA) where: Base-Base interactions energy: -139.343 where: short stacking energy: -58.977 Base-Backbone interact. energy: 0.926 local terms energy: -63.045097 where: bonds (distance) C4'-P energy: -9.953 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -14.511 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: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -186.780733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.780733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.780733 (E_RNA) where: Base-Base interactions energy: -117.887 where: short stacking energy: -50.235 Base-Backbone interact. energy: -0.146 local terms energy: -68.748418 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -12.877 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: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -154.803337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.803337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.803337 (E_RNA) where: Base-Base interactions energy: -93.982 where: short stacking energy: -41.191 Base-Backbone interact. energy: -0.115 local terms energy: -60.706508 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -13.905 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: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -106.229559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.229559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.229559 (E_RNA) where: Base-Base interactions energy: -57.423 where: short stacking energy: -29.425 Base-Backbone interact. energy: -0.170 local terms energy: -48.635954 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -6.898 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -96.134931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.134931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.134931 (E_RNA) where: Base-Base interactions energy: -37.032 where: short stacking energy: -30.405 Base-Backbone interact. energy: -0.295 local terms energy: -58.807944 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: 0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -74.294612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.294612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.294612 (E_RNA) where: Base-Base interactions energy: -20.723 where: short stacking energy: -20.440 Base-Backbone interact. energy: -0.267 local terms energy: -53.304207 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: 1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -214.613533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.613533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.613533 (E_RNA) where: Base-Base interactions energy: -140.310 where: short stacking energy: -62.713 Base-Backbone interact. energy: -0.176 local terms energy: -74.127982 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -222.541875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.541875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.541875 (E_RNA) where: Base-Base interactions energy: -150.770 where: short stacking energy: -69.953 Base-Backbone interact. energy: -0.011 local terms energy: -71.760743 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -20.285 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: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -182.163898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.163898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.163898 (E_RNA) where: Base-Base interactions energy: -121.662 where: short stacking energy: -62.079 Base-Backbone interact. energy: -0.208 local terms energy: -60.293521 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -13.541 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: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -199.849510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.849510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.849510 (E_RNA) where: Base-Base interactions energy: -133.310 where: short stacking energy: -54.843 Base-Backbone interact. energy: -0.100 local terms energy: -66.440247 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -11.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -200.823589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.823589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.823589 (E_RNA) where: Base-Base interactions energy: -133.983 where: short stacking energy: -59.030 Base-Backbone interact. energy: -0.110 local terms energy: -66.730742 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -12.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -163.159615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.159615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.159615 (E_RNA) where: Base-Base interactions energy: -103.297 where: short stacking energy: -44.947 Base-Backbone interact. energy: -0.119 local terms energy: -59.744420 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -9.152 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -9.594 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: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -166.275047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.275047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.275047 (E_RNA) where: Base-Base interactions energy: -102.387 where: short stacking energy: -56.648 Base-Backbone interact. energy: -0.058 local terms energy: -63.829958 where: bonds (distance) C4'-P energy: -10.016 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -116.922575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.922575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.922575 (E_RNA) where: Base-Base interactions energy: -64.413 where: short stacking energy: -27.452 Base-Backbone interact. energy: 0.326 local terms energy: -52.836142 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: -11.695 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: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -82.396035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.396035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.396035 (E_RNA) where: Base-Base interactions energy: -33.050 where: short stacking energy: -33.050 Base-Backbone interact. energy: -0.136 local terms energy: -49.209771 where: bonds (distance) C4'-P energy: -7.927 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -1.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -93.904917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.904917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.904917 (E_RNA) where: Base-Base interactions energy: -50.272 where: short stacking energy: -35.098 Base-Backbone interact. energy: -0.072 local terms energy: -43.561614 where: bonds (distance) C4'-P energy: -4.164 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -10.813 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -216.131004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.131004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.131004 (E_RNA) where: Base-Base interactions energy: -142.953 where: short stacking energy: -61.322 Base-Backbone interact. energy: -0.370 local terms energy: -72.808002 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -8.520 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: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -209.278426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.278426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.278426 (E_RNA) where: Base-Base interactions energy: -143.622 where: short stacking energy: -64.626 Base-Backbone interact. energy: -0.729 local terms energy: -64.927268 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -178.018897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.018897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.018897 (E_RNA) where: Base-Base interactions energy: -104.847 where: short stacking energy: -56.548 Base-Backbone interact. energy: -0.609 local terms energy: -72.562581 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -15.663 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: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -198.394037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.394037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.394037 (E_RNA) where: Base-Base interactions energy: -125.223 where: short stacking energy: -63.873 Base-Backbone interact. energy: -0.004 local terms energy: -73.166983 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -190.310627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.310627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.310627 (E_RNA) where: Base-Base interactions energy: -130.186 where: short stacking energy: -49.714 Base-Backbone interact. energy: -0.100 local terms energy: -60.024085 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -9.713 flat angles P-C4'-P energy: -8.917 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -165.126843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.126843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.126843 (E_RNA) where: Base-Base interactions energy: -108.465 where: short stacking energy: -50.250 Base-Backbone interact. energy: -0.389 local terms energy: -56.273309 where: bonds (distance) C4'-P energy: -8.393 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -10.652 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -141.852030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.852030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.852030 (E_RNA) where: Base-Base interactions energy: -85.762 where: short stacking energy: -47.315 Base-Backbone interact. energy: -0.087 local terms energy: -56.002955 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -7.142 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -6.336 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: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -91.815804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.815804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.815804 (E_RNA) where: Base-Base interactions energy: -47.682 where: short stacking energy: -19.511 Base-Backbone interact. energy: 0.130 local terms energy: -44.263868 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -9.371 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: 2.075 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: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -94.296617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.296617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.296617 (E_RNA) where: Base-Base interactions energy: -44.231 where: short stacking energy: -18.671 Base-Backbone interact. energy: -0.146 local terms energy: -49.919485 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -10.498 flat angles C4'-P-C4' energy: -10.664 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -83.365137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.365137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.365137 (E_RNA) where: Base-Base interactions energy: -35.187 where: short stacking energy: -33.726 Base-Backbone interact. energy: -0.173 local terms energy: -48.005061 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -6.268 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: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -224.482122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.482122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.482122 (E_RNA) where: Base-Base interactions energy: -156.606 where: short stacking energy: -69.776 Base-Backbone interact. energy: 0.783 local terms energy: -68.659348 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -17.924 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: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -230.545631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.545631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.545631 (E_RNA) where: Base-Base interactions energy: -153.675 where: short stacking energy: -72.388 Base-Backbone interact. energy: -0.787 local terms energy: -76.083377 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -23.956 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: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -191.994889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.994889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.994889 (E_RNA) where: Base-Base interactions energy: -118.106 where: short stacking energy: -63.303 Base-Backbone interact. energy: -0.139 local terms energy: -73.750149 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -13.738 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: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -201.157859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.157859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.157859 (E_RNA) where: Base-Base interactions energy: -125.696 where: short stacking energy: -61.176 Base-Backbone interact. energy: -0.005 local terms energy: -75.457596 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -178.902777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.902777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.902777 (E_RNA) where: Base-Base interactions energy: -110.172 where: short stacking energy: -61.234 Base-Backbone interact. energy: -1.679 local terms energy: -67.050993 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -166.766646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.766646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.766646 (E_RNA) where: Base-Base interactions energy: -95.731 where: short stacking energy: -53.138 Base-Backbone interact. energy: -0.077 local terms energy: -70.959151 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -13.565 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: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -146.025905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.025905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.025905 (E_RNA) where: Base-Base interactions energy: -88.122 where: short stacking energy: -38.038 Base-Backbone interact. energy: -0.098 local terms energy: -57.805680 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -4.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -97.798338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.798338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.798338 (E_RNA) where: Base-Base interactions energy: -34.128 where: short stacking energy: -29.002 Base-Backbone interact. energy: -1.543 local terms energy: -62.127441 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -89.811695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.811695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.811695 (E_RNA) where: Base-Base interactions energy: -39.313 where: short stacking energy: -31.061 Base-Backbone interact. energy: -0.021 local terms energy: -50.477475 where: bonds (distance) C4'-P energy: -8.284 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -76.558158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.558158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.558158 (E_RNA) where: Base-Base interactions energy: -25.274 where: short stacking energy: -25.274 Base-Backbone interact. energy: 0.737 local terms energy: -52.021827 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -8.976 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -4.491 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: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -241.105481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.105481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.105481 (E_RNA) where: Base-Base interactions energy: -159.476 where: short stacking energy: -70.261 Base-Backbone interact. energy: -0.090 local terms energy: -81.539713 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -214.398376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.398376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.398376 (E_RNA) where: Base-Base interactions energy: -143.981 where: short stacking energy: -66.987 Base-Backbone interact. energy: -0.133 local terms energy: -70.284382 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -207.901970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.901970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.901970 (E_RNA) where: Base-Base interactions energy: -134.912 where: short stacking energy: -57.198 Base-Backbone interact. energy: -0.735 local terms energy: -72.255015 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -181.283094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.283094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.283094 (E_RNA) where: Base-Base interactions energy: -103.209 where: short stacking energy: -60.784 Base-Backbone interact. energy: -0.082 local terms energy: -77.991760 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -13.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -171.866630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.866630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.866630 (E_RNA) where: Base-Base interactions energy: -106.966 where: short stacking energy: -54.968 Base-Backbone interact. energy: -0.389 local terms energy: -64.511869 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -163.544108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.544108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.544108 (E_RNA) where: Base-Base interactions energy: -108.782 where: short stacking energy: -44.904 Base-Backbone interact. energy: -0.108 local terms energy: -54.654384 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -6.815 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: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -102.317825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.317825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.317825 (E_RNA) where: Base-Base interactions energy: -42.899 where: short stacking energy: -42.144 Base-Backbone interact. energy: -1.264 local terms energy: -58.154875 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -12.334 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: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -155.167113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.167113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.167113 (E_RNA) where: Base-Base interactions energy: -90.134 where: short stacking energy: -38.000 Base-Backbone interact. energy: -0.077 local terms energy: -64.956162 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -92.833268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.833268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.833268 (E_RNA) where: Base-Base interactions energy: -38.196 where: short stacking energy: -38.396 Base-Backbone interact. energy: -0.152 local terms energy: -54.485611 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -81.812858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.812858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.812858 (E_RNA) where: Base-Base interactions energy: -35.048 where: short stacking energy: -26.812 Base-Backbone interact. energy: 0.363 local terms energy: -47.128580 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -0.222 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -229.215984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.215984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.215984 (E_RNA) where: Base-Base interactions energy: -157.202 where: short stacking energy: -68.857 Base-Backbone interact. energy: -0.206 local terms energy: -71.807691 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -22.324 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: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -215.574096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.574096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.574096 (E_RNA) where: Base-Base interactions energy: -148.061 where: short stacking energy: -65.877 Base-Backbone interact. energy: -0.528 local terms energy: -66.985452 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -15.927 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: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -196.475201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.475201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.475201 (E_RNA) where: Base-Base interactions energy: -118.820 where: short stacking energy: -71.039 Base-Backbone interact. energy: -0.099 local terms energy: -77.556161 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -13.037 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: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -195.243698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.243698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.243698 (E_RNA) where: Base-Base interactions energy: -124.684 where: short stacking energy: -60.105 Base-Backbone interact. energy: 0.518 local terms energy: -71.077232 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -18.131 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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -171.486258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.486258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.486258 (E_RNA) where: Base-Base interactions energy: -115.840 where: short stacking energy: -49.901 Base-Backbone interact. energy: -0.152 local terms energy: -55.494472 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -8.310 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -6.160 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: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -202.919523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.919523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.919523 (E_RNA) where: Base-Base interactions energy: -135.782 where: short stacking energy: -56.389 Base-Backbone interact. energy: -0.028 local terms energy: -67.109404 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -11.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -93.671979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.671979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.671979 (E_RNA) where: Base-Base interactions energy: -37.143 where: short stacking energy: -29.106 Base-Backbone interact. energy: -0.192 local terms energy: -56.337100 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -81.945480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.945480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.945480 (E_RNA) where: Base-Base interactions energy: -37.280 where: short stacking energy: -25.937 Base-Backbone interact. energy: -0.177 local terms energy: -44.488846 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -10.434 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: 3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -148.689385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.689385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.689385 (E_RNA) where: Base-Base interactions energy: -91.322 where: short stacking energy: -45.392 Base-Backbone interact. energy: -0.005 local terms energy: -57.361494 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -7.613 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: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -110.428085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.428085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.428085 (E_RNA) where: Base-Base interactions energy: -65.756 where: short stacking energy: -28.952 Base-Backbone interact. energy: -0.827 local terms energy: -43.845492 where: bonds (distance) C4'-P energy: -9.952 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -218.697498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.697498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.697498 (E_RNA) where: Base-Base interactions energy: -146.885 where: short stacking energy: -62.779 Base-Backbone interact. energy: -0.101 local terms energy: -71.711447 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -15.070 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: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -223.605890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.605890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.605890 (E_RNA) where: Base-Base interactions energy: -159.300 where: short stacking energy: -63.971 Base-Backbone interact. energy: -0.030 local terms energy: -64.275726 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -2.276 tors. eta vs tors. theta energy: -16.484 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: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -205.587646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.587646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.587646 (E_RNA) where: Base-Base interactions energy: -135.027 where: short stacking energy: -66.186 Base-Backbone interact. energy: 0.439 local terms energy: -70.999075 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -16.992 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: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -189.304244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.304244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.304244 (E_RNA) where: Base-Base interactions energy: -123.448 where: short stacking energy: -60.015 Base-Backbone interact. energy: -0.146 local terms energy: -65.710947 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -208.295354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.295354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.295354 (E_RNA) where: Base-Base interactions energy: -141.762 where: short stacking energy: -62.249 Base-Backbone interact. energy: -0.143 local terms energy: -66.390226 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -15.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -152.902163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.902163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.902163 (E_RNA) where: Base-Base interactions energy: -90.665 where: short stacking energy: -43.949 Base-Backbone interact. energy: -0.107 local terms energy: -62.130435 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -98.649254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.649254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.649254 (E_RNA) where: Base-Base interactions energy: -41.912 where: short stacking energy: -34.427 Base-Backbone interact. energy: -0.169 local terms energy: -56.567959 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -90.978955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.978955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.978955 (E_RNA) where: Base-Base interactions energy: -41.197 where: short stacking energy: -30.822 Base-Backbone interact. energy: -0.041 local terms energy: -49.740579 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -1.508 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: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -181.791589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.791589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.791589 (E_RNA) where: Base-Base interactions energy: -115.536 where: short stacking energy: -50.955 Base-Backbone interact. energy: -0.253 local terms energy: -66.002518 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -13.717 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: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -92.031408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.031408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.031408 (E_RNA) where: Base-Base interactions energy: -29.841 where: short stacking energy: -25.781 Base-Backbone interact. energy: -0.104 local terms energy: -62.086998 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -230.365432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.365432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.365432 (E_RNA) where: Base-Base interactions energy: -151.192 where: short stacking energy: -64.789 Base-Backbone interact. energy: -0.100 local terms energy: -79.073902 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -227.447846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.447846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.447846 (E_RNA) where: Base-Base interactions energy: -155.100 where: short stacking energy: -73.151 Base-Backbone interact. energy: -0.067 local terms energy: -72.280064 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -212.280538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.280538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.280538 (E_RNA) where: Base-Base interactions energy: -144.663 where: short stacking energy: -65.616 Base-Backbone interact. energy: 0.272 local terms energy: -67.889999 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -213.599038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.599038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.599038 (E_RNA) where: Base-Base interactions energy: -139.502 where: short stacking energy: -63.870 Base-Backbone interact. energy: -0.113 local terms energy: -73.984299 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -17.707 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: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -193.403815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.403815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.403815 (E_RNA) where: Base-Base interactions energy: -122.909 where: short stacking energy: -45.349 Base-Backbone interact. energy: -0.080 local terms energy: -70.414898 where: bonds (distance) C4'-P energy: -8.264 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -169.930372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.930372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.930372 (E_RNA) where: Base-Base interactions energy: -95.987 where: short stacking energy: -53.347 Base-Backbone interact. energy: -0.088 local terms energy: -73.855182 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -98.036513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.036513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.036513 (E_RNA) where: Base-Base interactions energy: -36.389 where: short stacking energy: -34.483 Base-Backbone interact. energy: -0.026 local terms energy: -61.622081 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -170.841392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.841392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.841392 (E_RNA) where: Base-Base interactions energy: -104.942 where: short stacking energy: -48.660 Base-Backbone interact. energy: -0.016 local terms energy: -65.882663 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -101.113474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.113474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.113474 (E_RNA) where: Base-Base interactions energy: -42.622 where: short stacking energy: -39.299 Base-Backbone interact. energy: -0.144 local terms energy: -58.347520 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -84.222000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.222000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.222000 (E_RNA) where: Base-Base interactions energy: -30.113 where: short stacking energy: -26.076 Base-Backbone interact. energy: 0.621 local terms energy: -54.729615 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: 0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -211.788245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.788245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.788245 (E_RNA) where: Base-Base interactions energy: -137.283 where: short stacking energy: -61.338 Base-Backbone interact. energy: -0.064 local terms energy: -74.441422 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -223.286830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.286830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.286830 (E_RNA) where: Base-Base interactions energy: -150.734 where: short stacking energy: -66.667 Base-Backbone interact. energy: -0.003 local terms energy: -72.550655 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -15.426 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: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -209.693039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.693039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.693039 (E_RNA) where: Base-Base interactions energy: -127.919 where: short stacking energy: -63.040 Base-Backbone interact. energy: 0.143 local terms energy: -81.916943 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -22.275 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: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -201.014331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.014331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.014331 (E_RNA) where: Base-Base interactions energy: -122.065 where: short stacking energy: -61.937 Base-Backbone interact. energy: -0.020 local terms energy: -78.929813 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -18.589 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: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -191.022719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.022719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.022719 (E_RNA) where: Base-Base interactions energy: -120.042 where: short stacking energy: -60.634 Base-Backbone interact. energy: -0.004 local terms energy: -70.976780 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -196.708593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.708593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.708593 (E_RNA) where: Base-Base interactions energy: -126.149 where: short stacking energy: -53.801 Base-Backbone interact. energy: -0.038 local terms energy: -70.521041 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -165.669880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.669880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.669880 (E_RNA) where: Base-Base interactions energy: -104.969 where: short stacking energy: -49.802 Base-Backbone interact. energy: -0.719 local terms energy: -59.981995 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -11.126 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -89.195620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.195620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.195620 (E_RNA) where: Base-Base interactions energy: -44.161 where: short stacking energy: -44.161 Base-Backbone interact. energy: -0.192 local terms energy: -44.843144 where: bonds (distance) C4'-P energy: -11.290 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -2.861 tors. eta vs tors. theta energy: -6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -94.740814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.740814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.740814 (E_RNA) where: Base-Base interactions energy: -40.620 where: short stacking energy: -37.136 Base-Backbone interact. energy: -0.163 local terms energy: -53.958178 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -78.430338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.430338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.430338 (E_RNA) where: Base-Base interactions energy: -29.198 where: short stacking energy: -15.554 Base-Backbone interact. energy: -0.365 local terms energy: -48.867824 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -212.291342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.291342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.291342 (E_RNA) where: Base-Base interactions energy: -135.093 where: short stacking energy: -64.524 Base-Backbone interact. energy: -0.003 local terms energy: -77.195674 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -15.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -230.717400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.717400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.717400 (E_RNA) where: Base-Base interactions energy: -160.468 where: short stacking energy: -71.712 Base-Backbone interact. energy: -0.001 local terms energy: -70.247838 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -217.641492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.641492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.641492 (E_RNA) where: Base-Base interactions energy: -146.932 where: short stacking energy: -67.769 Base-Backbone interact. energy: -0.155 local terms energy: -70.555195 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -17.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -201.766904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.766904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.766904 (E_RNA) where: Base-Base interactions energy: -127.238 where: short stacking energy: -61.730 Base-Backbone interact. energy: -0.980 local terms energy: -73.549329 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -18.168 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: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -192.679580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.679580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.679580 (E_RNA) where: Base-Base interactions energy: -123.389 where: short stacking energy: -50.414 Base-Backbone interact. energy: -0.032 local terms energy: -69.259183 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -13.155 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: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -191.925777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.925777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.925777 (E_RNA) where: Base-Base interactions energy: -134.656 where: short stacking energy: -55.261 Base-Backbone interact. energy: -0.054 local terms energy: -57.216281 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -152.171017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.171017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.171017 (E_RNA) where: Base-Base interactions energy: -91.135 where: short stacking energy: -44.340 Base-Backbone interact. energy: -0.713 local terms energy: -60.323524 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -87.822484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.822484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.822484 (E_RNA) where: Base-Base interactions energy: -31.208 where: short stacking energy: -31.208 Base-Backbone interact. energy: -0.118 local terms energy: -56.497204 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -101.602216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.602216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.602216 (E_RNA) where: Base-Base interactions energy: -47.522 where: short stacking energy: -43.154 Base-Backbone interact. energy: -0.296 local terms energy: -53.784447 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -74.380078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.380078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.380078 (E_RNA) where: Base-Base interactions energy: -25.610 where: short stacking energy: -25.610 Base-Backbone interact. energy: -0.071 local terms energy: -48.698957 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -11.279 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -2.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -214.558659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.558659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.558659 (E_RNA) where: Base-Base interactions energy: -141.412 where: short stacking energy: -67.289 Base-Backbone interact. energy: -0.035 local terms energy: -73.111560 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -19.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -210.328040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.328040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.328040 (E_RNA) where: Base-Base interactions energy: -134.999 where: short stacking energy: -57.828 Base-Backbone interact. energy: -0.053 local terms energy: -75.275313 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -192.265381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.265381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.265381 (E_RNA) where: Base-Base interactions energy: -126.115 where: short stacking energy: -50.780 Base-Backbone interact. energy: -0.078 local terms energy: -66.072695 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -12.754 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -214.932254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.932254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.932254 (E_RNA) where: Base-Base interactions energy: -142.359 where: short stacking energy: -59.953 Base-Backbone interact. energy: -0.010 local terms energy: -72.563455 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -15.313 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: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -191.792943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.792943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.792943 (E_RNA) where: Base-Base interactions energy: -121.968 where: short stacking energy: -50.747 Base-Backbone interact. energy: -0.110 local terms energy: -69.714889 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -8.130 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: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -188.812599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.812599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.812599 (E_RNA) where: Base-Base interactions energy: -122.005 where: short stacking energy: -56.874 Base-Backbone interact. energy: -0.598 local terms energy: -66.208932 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -15.306 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -149.646777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.646777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.646777 (E_RNA) where: Base-Base interactions energy: -83.911 where: short stacking energy: -46.576 Base-Backbone interact. energy: -0.116 local terms energy: -65.620029 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -101.742158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.742158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.742158 (E_RNA) where: Base-Base interactions energy: -54.695 where: short stacking energy: -42.943 Base-Backbone interact. energy: -0.097 local terms energy: -46.949786 where: bonds (distance) C4'-P energy: -8.905 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -3.689 tors. eta vs tors. theta energy: -10.090 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: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -84.391008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.391008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.391008 (E_RNA) where: Base-Base interactions energy: -32.558 where: short stacking energy: -28.009 Base-Backbone interact. energy: -0.121 local terms energy: -51.711886 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -9.394 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -77.445851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.445851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.445851 (E_RNA) where: Base-Base interactions energy: -36.295 where: short stacking energy: -25.950 Base-Backbone interact. energy: 2.120 local terms energy: -43.271249 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -11.664 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: 0.061 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: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -217.598696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.598696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.598696 (E_RNA) where: Base-Base interactions energy: -137.166 where: short stacking energy: -64.039 Base-Backbone interact. energy: 0.189 local terms energy: -80.622073 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -12.271 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: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -209.235617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.235617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.235617 (E_RNA) where: Base-Base interactions energy: -136.679 where: short stacking energy: -62.858 Base-Backbone interact. energy: 0.070 local terms energy: -72.627011 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -17.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -207.181908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.181908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.181908 (E_RNA) where: Base-Base interactions energy: -139.880 where: short stacking energy: -53.355 Base-Backbone interact. energy: -1.597 local terms energy: -65.705562 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -12.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -215.784390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.784390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.784390 (E_RNA) where: Base-Base interactions energy: -136.670 where: short stacking energy: -60.614 Base-Backbone interact. energy: -0.008 local terms energy: -79.106147 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -196.684784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.684784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.684784 (E_RNA) where: Base-Base interactions energy: -123.089 where: short stacking energy: -59.647 Base-Backbone interact. energy: -0.006 local terms energy: -73.589790 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -16.848 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: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -177.481703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.481703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.481703 (E_RNA) where: Base-Base interactions energy: -113.759 where: short stacking energy: -50.243 Base-Backbone interact. energy: -0.054 local terms energy: -63.668807 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -10.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -105.824829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.824829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.824829 (E_RNA) where: Base-Base interactions energy: -43.481 where: short stacking energy: -43.121 Base-Backbone interact. energy: -0.207 local terms energy: -62.136991 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -7.825 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: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -94.822511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.822511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.822511 (E_RNA) where: Base-Base interactions energy: -42.347 where: short stacking energy: -33.211 Base-Backbone interact. energy: 0.033 local terms energy: -52.508791 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -4.597 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -87.701010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.701010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.701010 (E_RNA) where: Base-Base interactions energy: -39.087 where: short stacking energy: -18.735 Base-Backbone interact. energy: 1.306 local terms energy: -49.919912 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: 4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -81.215968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.215968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.215968 (E_RNA) where: Base-Base interactions energy: -28.109 where: short stacking energy: -28.109 Base-Backbone interact. energy: -0.049 local terms energy: -53.058008 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -10.428 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: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -219.700795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.700795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.700795 (E_RNA) where: Base-Base interactions energy: -141.344 where: short stacking energy: -62.442 Base-Backbone interact. energy: 0.153 local terms energy: -78.509747 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -19.593 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: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -214.411164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.411164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.411164 (E_RNA) where: Base-Base interactions energy: -136.683 where: short stacking energy: -65.468 Base-Backbone interact. energy: -0.006 local terms energy: -77.722755 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -211.958651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.958651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.958651 (E_RNA) where: Base-Base interactions energy: -143.112 where: short stacking energy: -65.346 Base-Backbone interact. energy: -0.000 local terms energy: -68.845857 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -3.928 tors. eta vs tors. theta energy: -19.940 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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -213.827706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.827706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.827706 (E_RNA) where: Base-Base interactions energy: -143.902 where: short stacking energy: -59.587 Base-Backbone interact. energy: -0.241 local terms energy: -69.685188 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -4.183 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -168.171361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.171361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.171361 (E_RNA) where: Base-Base interactions energy: -108.334 where: short stacking energy: -60.456 Base-Backbone interact. energy: 0.224 local terms energy: -60.061090 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -10.911 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -193.078748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.078748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.078748 (E_RNA) where: Base-Base interactions energy: -122.756 where: short stacking energy: -52.398 Base-Backbone interact. energy: -0.014 local terms energy: -70.308246 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -14.307 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: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -92.352874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.352874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.352874 (E_RNA) where: Base-Base interactions energy: -42.365 where: short stacking energy: -41.478 Base-Backbone interact. energy: -0.066 local terms energy: -49.922053 where: bonds (distance) C4'-P energy: -6.472 bonds (distance) P-C4' energy: -10.436 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -7.846 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: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -98.213499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.213499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.213499 (E_RNA) where: Base-Base interactions energy: -48.330 where: short stacking energy: -30.060 Base-Backbone interact. energy: -0.088 local terms energy: -49.796015 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -5.617 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: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -82.256001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.256001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.256001 (E_RNA) where: Base-Base interactions energy: -27.953 where: short stacking energy: -27.953 Base-Backbone interact. energy: -0.195 local terms energy: -54.107903 where: bonds (distance) C4'-P energy: -9.684 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -9.483 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: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -79.185965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.185965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.185965 (E_RNA) where: Base-Base interactions energy: -29.040 where: short stacking energy: -22.754 Base-Backbone interact. energy: -0.312 local terms energy: -49.833518 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -10.610 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: 1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -236.155878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.155878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.155878 (E_RNA) where: Base-Base interactions energy: -156.780 where: short stacking energy: -68.250 Base-Backbone interact. energy: -0.044 local terms energy: -79.332141 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -233.980605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.980605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.980605 (E_RNA) where: Base-Base interactions energy: -156.148 where: short stacking energy: -75.206 Base-Backbone interact. energy: -0.005 local terms energy: -77.827535 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -20.142 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: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -212.617138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.617138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.617138 (E_RNA) where: Base-Base interactions energy: -145.365 where: short stacking energy: -58.719 Base-Backbone interact. energy: -0.002 local terms energy: -67.250134 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -5.414 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: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -196.146011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.146011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.146011 (E_RNA) where: Base-Base interactions energy: -126.359 where: short stacking energy: -58.229 Base-Backbone interact. energy: 1.376 local terms energy: -71.163722 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -14.947 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: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -172.666672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.666672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.666672 (E_RNA) where: Base-Base interactions energy: -111.089 where: short stacking energy: -64.084 Base-Backbone interact. energy: -0.317 local terms energy: -61.260901 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -11.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -194.119920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.119920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.119920 (E_RNA) where: Base-Base interactions energy: -122.690 where: short stacking energy: -53.292 Base-Backbone interact. energy: 0.451 local terms energy: -71.880897 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -10.292 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -16.014 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: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -97.445911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.445911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.445911 (E_RNA) where: Base-Base interactions energy: -50.576 where: short stacking energy: -39.821 Base-Backbone interact. energy: 0.235 local terms energy: -47.104914 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -9.619 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -2.545 tors. eta vs tors. theta energy: -8.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -93.852982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.852982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.852982 (E_RNA) where: Base-Base interactions energy: -38.083 where: short stacking energy: -38.083 Base-Backbone interact. energy: -0.296 local terms energy: -55.474195 where: bonds (distance) C4'-P energy: -10.000 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -9.291 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: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -86.874225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.874225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.874225 (E_RNA) where: Base-Base interactions energy: -37.978 where: short stacking energy: -24.875 Base-Backbone interact. energy: -0.130 local terms energy: -48.766370 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -9.052 flat angles P-C4'-P energy: -3.945 tors. eta vs tors. theta energy: -2.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -86.359813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.359813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.359813 (E_RNA) where: Base-Base interactions energy: -54.101 where: short stacking energy: -22.282 Base-Backbone interact. energy: -0.102 local terms energy: -32.156216 where: bonds (distance) C4'-P energy: -8.591 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -2.013 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: 3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -227.741273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.741273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.741273 (E_RNA) where: Base-Base interactions energy: -149.037 where: short stacking energy: -64.904 Base-Backbone interact. energy: -0.039 local terms energy: -78.664348 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -215.110317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.110317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.110317 (E_RNA) where: Base-Base interactions energy: -152.397 where: short stacking energy: -67.608 Base-Backbone interact. energy: -0.041 local terms energy: -62.672079 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -10.052 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -17.680 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: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -220.657236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.657236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.657236 (E_RNA) where: Base-Base interactions energy: -146.584 where: short stacking energy: -60.075 Base-Backbone interact. energy: -0.048 local terms energy: -74.025593 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -10.532 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -195.316476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.316476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.316476 (E_RNA) where: Base-Base interactions energy: -122.356 where: short stacking energy: -51.529 Base-Backbone interact. energy: -0.042 local terms energy: -72.918574 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -194.301951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.301951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.301951 (E_RNA) where: Base-Base interactions energy: -131.583 where: short stacking energy: -60.901 Base-Backbone interact. energy: -0.093 local terms energy: -62.626128 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -10.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -179.621047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.621047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.621047 (E_RNA) where: Base-Base interactions energy: -113.757 where: short stacking energy: -46.754 Base-Backbone interact. energy: -0.341 local terms energy: -65.523079 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -113.206105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.206105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.206105 (E_RNA) where: Base-Base interactions energy: -46.543 where: short stacking energy: -46.543 Base-Backbone interact. energy: -0.001 local terms energy: -66.662079 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -11.070 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -15.391 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: 298 Temperature: 1.250000 Total energy: -86.373945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.373945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.373945 (E_RNA) where: Base-Base interactions energy: -39.783 where: short stacking energy: -22.758 Base-Backbone interact. energy: -0.228 local terms energy: -46.363830 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -8.570 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -87.808247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.808247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.808247 (E_RNA) where: Base-Base interactions energy: -31.899 where: short stacking energy: -17.431 Base-Backbone interact. energy: -0.498 local terms energy: -55.411240 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: 5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -85.697901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.697901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.697901 (E_RNA) where: Base-Base interactions energy: -32.738 where: short stacking energy: -21.955 Base-Backbone interact. energy: -0.229 local terms energy: -52.730792 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: 3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -214.448299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.448299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.448299 (E_RNA) where: Base-Base interactions energy: -139.008 where: short stacking energy: -63.597 Base-Backbone interact. energy: -0.018 local terms energy: -75.422832 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -17.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -215.833900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.833900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.833900 (E_RNA) where: Base-Base interactions energy: -144.207 where: short stacking energy: -62.519 Base-Backbone interact. energy: 0.264 local terms energy: -71.890612 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -8.739 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: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -211.517906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.517906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.517906 (E_RNA) where: Base-Base interactions energy: -144.700 where: short stacking energy: -66.300 Base-Backbone interact. energy: -0.120 local terms energy: -66.697855 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -199.331712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.331712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.331712 (E_RNA) where: Base-Base interactions energy: -131.013 where: short stacking energy: -60.361 Base-Backbone interact. energy: -0.012 local terms energy: -68.306729 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -16.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -195.920090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.920090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.920090 (E_RNA) where: Base-Base interactions energy: -124.159 where: short stacking energy: -54.786 Base-Backbone interact. energy: -0.140 local terms energy: -71.621141 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -170.229821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.229821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.229821 (E_RNA) where: Base-Base interactions energy: -115.945 where: short stacking energy: -43.648 Base-Backbone interact. energy: -0.109 local terms energy: -54.175885 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -7.061 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: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -89.567846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.567846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.567846 (E_RNA) where: Base-Base interactions energy: -42.094 where: short stacking energy: -33.493 Base-Backbone interact. energy: -0.435 local terms energy: -47.038964 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -10.533 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: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -94.897683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.897683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.897683 (E_RNA) where: Base-Base interactions energy: -43.996 where: short stacking energy: -28.477 Base-Backbone interact. energy: -0.210 local terms energy: -50.691244 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -2.104 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: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -86.831292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.831292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.831292 (E_RNA) where: Base-Base interactions energy: -29.648 where: short stacking energy: -29.137 Base-Backbone interact. energy: -0.846 local terms energy: -56.337218 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -6.555 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: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -86.078132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.078132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.078132 (E_RNA) where: Base-Base interactions energy: -34.102 where: short stacking energy: -31.921 Base-Backbone interact. energy: -0.216 local terms energy: -51.760311 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: -4.527 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: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -232.958155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.958155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.958155 (E_RNA) where: Base-Base interactions energy: -158.715 where: short stacking energy: -68.600 Base-Backbone interact. energy: -0.157 local terms energy: -74.086703 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -218.330696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.330696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.330696 (E_RNA) where: Base-Base interactions energy: -142.980 where: short stacking energy: -68.316 Base-Backbone interact. energy: -0.008 local terms energy: -75.342942 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -12.202 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -221.604018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.604018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.604018 (E_RNA) where: Base-Base interactions energy: -149.027 where: short stacking energy: -68.585 Base-Backbone interact. energy: -0.106 local terms energy: -72.471413 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -17.948 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -211.145079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.145079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.145079 (E_RNA) where: Base-Base interactions energy: -140.542 where: short stacking energy: -58.918 Base-Backbone interact. energy: -0.378 local terms energy: -70.225124 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -202.719966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.719966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.719966 (E_RNA) where: Base-Base interactions energy: -133.824 where: short stacking energy: -50.755 Base-Backbone interact. energy: -0.789 local terms energy: -68.106321 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -14.234 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: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -170.421814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.421814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.421814 (E_RNA) where: Base-Base interactions energy: -108.216 where: short stacking energy: -49.551 Base-Backbone interact. energy: 1.579 local terms energy: -63.784712 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -86.768549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.768549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.768549 (E_RNA) where: Base-Base interactions energy: -36.171 where: short stacking energy: -36.171 Base-Backbone interact. energy: 0.583 local terms energy: -51.181387 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -11.191 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -91.753637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.753637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.753637 (E_RNA) where: Base-Base interactions energy: -34.426 where: short stacking energy: -33.758 Base-Backbone interact. energy: -0.207 local terms energy: -57.120907 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -9.564 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: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -88.299632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.299632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.299632 (E_RNA) where: Base-Base interactions energy: -36.281 where: short stacking energy: -34.926 Base-Backbone interact. energy: -0.037 local terms energy: -51.981033 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -10.793 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -2.654 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -76.278323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.278323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.278323 (E_RNA) where: Base-Base interactions energy: -28.650 where: short stacking energy: -24.738 Base-Backbone interact. energy: -0.272 local terms energy: -47.356707 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -9.833 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -218.876332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.876332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.876332 (E_RNA) where: Base-Base interactions energy: -152.480 where: short stacking energy: -67.709 Base-Backbone interact. energy: -0.268 local terms energy: -66.127802 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -214.880097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.880097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.880097 (E_RNA) where: Base-Base interactions energy: -141.400 where: short stacking energy: -60.687 Base-Backbone interact. energy: -0.036 local terms energy: -73.444079 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -215.763090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.763090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.763090 (E_RNA) where: Base-Base interactions energy: -151.450 where: short stacking energy: -63.877 Base-Backbone interact. energy: -0.129 local terms energy: -64.184726 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -210.683553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.683553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.683553 (E_RNA) where: Base-Base interactions energy: -141.580 where: short stacking energy: -63.703 Base-Backbone interact. energy: -0.003 local terms energy: -69.100533 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -198.851156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.851156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.851156 (E_RNA) where: Base-Base interactions energy: -139.892 where: short stacking energy: -57.068 Base-Backbone interact. energy: -0.989 local terms energy: -57.970189 where: bonds (distance) C4'-P energy: -9.924 bonds (distance) P-C4' energy: -11.579 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -11.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -114.881075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.881075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.881075 (E_RNA) where: Base-Base interactions energy: -59.675 where: short stacking energy: -26.075 Base-Backbone interact. energy: -0.508 local terms energy: -54.698770 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -10.044 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -161.408420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.408420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.408420 (E_RNA) where: Base-Base interactions energy: -100.621 where: short stacking energy: -33.945 Base-Backbone interact. energy: 0.649 local terms energy: -61.436643 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -4.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -104.346651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.346651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.346651 (E_RNA) where: Base-Base interactions energy: -47.215 where: short stacking energy: -43.427 Base-Backbone interact. energy: -0.038 local terms energy: -57.093415 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -5.787 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: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -87.677776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.677776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.677776 (E_RNA) where: Base-Base interactions energy: -31.378 where: short stacking energy: -27.382 Base-Backbone interact. energy: 1.530 local terms energy: -57.829571 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -85.199727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.199727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.199727 (E_RNA) where: Base-Base interactions energy: -28.222 where: short stacking energy: -26.763 Base-Backbone interact. energy: -0.190 local terms energy: -56.788264 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -210.790614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.790614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.790614 (E_RNA) where: Base-Base interactions energy: -136.103 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.355 local terms energy: -74.333046 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -222.760143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.760143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.760143 (E_RNA) where: Base-Base interactions energy: -148.373 where: short stacking energy: -66.381 Base-Backbone interact. energy: -0.013 local terms energy: -74.374519 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -12.942 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -212.648854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.648854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.648854 (E_RNA) where: Base-Base interactions energy: -144.880 where: short stacking energy: -62.850 Base-Backbone interact. energy: -0.633 local terms energy: -67.136053 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -201.764886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.764886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.764886 (E_RNA) where: Base-Base interactions energy: -135.094 where: short stacking energy: -57.183 Base-Backbone interact. energy: -0.029 local terms energy: -66.641651 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -10.827 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -200.126519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.126519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.126519 (E_RNA) where: Base-Base interactions energy: -131.437 where: short stacking energy: -60.661 Base-Backbone interact. energy: -0.015 local terms energy: -68.674241 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -6.675 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: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -118.005676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.005676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.005676 (E_RNA) where: Base-Base interactions energy: -63.084 where: short stacking energy: -43.618 Base-Backbone interact. energy: -0.109 local terms energy: -54.811920 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -6.077 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: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -166.035630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.035630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.035630 (E_RNA) where: Base-Base interactions energy: -96.714 where: short stacking energy: -59.165 Base-Backbone interact. energy: -0.393 local terms energy: -68.928607 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -14.016 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: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -95.498410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.498410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.498410 (E_RNA) where: Base-Base interactions energy: -36.020 where: short stacking energy: -36.020 Base-Backbone interact. energy: -0.003 local terms energy: -59.474950 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -79.673985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.673985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.673985 (E_RNA) where: Base-Base interactions energy: -33.321 where: short stacking energy: -31.050 Base-Backbone interact. energy: 1.510 local terms energy: -47.863462 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -9.747 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -94.264027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.264027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.264027 (E_RNA) where: Base-Base interactions energy: -45.601 where: short stacking energy: -30.211 Base-Backbone interact. energy: -0.128 local terms energy: -48.534886 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -223.138089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.138089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.138089 (E_RNA) where: Base-Base interactions energy: -150.480 where: short stacking energy: -64.439 Base-Backbone interact. energy: -0.054 local terms energy: -72.604324 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -8.994 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: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -216.684400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.684400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.684400 (E_RNA) where: Base-Base interactions energy: -140.546 where: short stacking energy: -57.818 Base-Backbone interact. energy: -0.270 local terms energy: -75.867997 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -216.415319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.415319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.415319 (E_RNA) where: Base-Base interactions energy: -146.525 where: short stacking energy: -67.615 Base-Backbone interact. energy: -0.002 local terms energy: -69.888530 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -209.057653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.057653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.057653 (E_RNA) where: Base-Base interactions energy: -143.582 where: short stacking energy: -64.716 Base-Backbone interact. energy: -0.638 local terms energy: -64.838489 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -196.013922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.013922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.013922 (E_RNA) where: Base-Base interactions energy: -121.031 where: short stacking energy: -55.016 Base-Backbone interact. energy: -1.323 local terms energy: -73.659456 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -14.953 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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -158.390252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.390252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.390252 (E_RNA) where: Base-Base interactions energy: -97.201 where: short stacking energy: -38.583 Base-Backbone interact. energy: -0.412 local terms energy: -60.777058 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -126.432749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.432749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.432749 (E_RNA) where: Base-Base interactions energy: -72.524 where: short stacking energy: -36.388 Base-Backbone interact. energy: -0.098 local terms energy: -53.810195 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -91.708670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.708670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.708670 (E_RNA) where: Base-Base interactions energy: -34.149 where: short stacking energy: -26.898 Base-Backbone interact. energy: -0.103 local terms energy: -57.457233 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -84.760233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.760233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.760233 (E_RNA) where: Base-Base interactions energy: -41.174 where: short stacking energy: -30.704 Base-Backbone interact. energy: -0.073 local terms energy: -43.513449 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -11.149 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -12.898 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: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -74.734706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.734706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.734706 (E_RNA) where: Base-Base interactions energy: -33.907 where: short stacking energy: -29.000 Base-Backbone interact. energy: 1.288 local terms energy: -42.116060 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -8.617 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -228.369481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.369481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.369481 (E_RNA) where: Base-Base interactions energy: -152.314 where: short stacking energy: -66.577 Base-Backbone interact. energy: -0.773 local terms energy: -75.282646 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -204.306855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.306855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.306855 (E_RNA) where: Base-Base interactions energy: -135.523 where: short stacking energy: -60.299 Base-Backbone interact. energy: -0.358 local terms energy: -68.425885 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -10.267 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: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -198.670417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.670417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.670417 (E_RNA) where: Base-Base interactions energy: -137.936 where: short stacking energy: -50.863 Base-Backbone interact. energy: -0.518 local terms energy: -60.217118 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -4.759 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: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -213.321691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.321691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.321691 (E_RNA) where: Base-Base interactions energy: -143.040 where: short stacking energy: -64.241 Base-Backbone interact. energy: -0.076 local terms energy: -70.206277 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -12.386 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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -202.847756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.847756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.847756 (E_RNA) where: Base-Base interactions energy: -132.073 where: short stacking energy: -60.136 Base-Backbone interact. energy: -0.006 local terms energy: -70.768120 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -152.796232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.796232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.796232 (E_RNA) where: Base-Base interactions energy: -97.659 where: short stacking energy: -42.748 Base-Backbone interact. energy: -0.361 local terms energy: -54.775386 where: bonds (distance) C4'-P energy: -9.336 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -9.785 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -9.366 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: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -89.365688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.365688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.365688 (E_RNA) where: Base-Base interactions energy: -37.952 where: short stacking energy: -29.639 Base-Backbone interact. energy: 0.562 local terms energy: -51.975081 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -90.096966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.096966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.096966 (E_RNA) where: Base-Base interactions energy: -45.094 where: short stacking energy: -38.263 Base-Backbone interact. energy: -0.228 local terms energy: -44.775163 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: 0.181 tors. eta vs tors. theta energy: -1.727 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -86.069422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.069422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.069422 (E_RNA) where: Base-Base interactions energy: -31.945 where: short stacking energy: -28.978 Base-Backbone interact. energy: -0.279 local terms energy: -53.846258 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -85.799077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.799077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.799077 (E_RNA) where: Base-Base interactions energy: -42.006 where: short stacking energy: -22.971 Base-Backbone interact. energy: -0.282 local terms energy: -43.510470 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -8.241 flat angles P-C4'-P energy: -5.833 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: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -233.959333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.959333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.959333 (E_RNA) where: Base-Base interactions energy: -159.957 where: short stacking energy: -70.054 Base-Backbone interact. energy: -0.028 local terms energy: -73.973646 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -207.903963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.903963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.903963 (E_RNA) where: Base-Base interactions energy: -132.885 where: short stacking energy: -56.034 Base-Backbone interact. energy: -0.026 local terms energy: -74.992864 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -9.953 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: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -199.439360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.439360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.439360 (E_RNA) where: Base-Base interactions energy: -132.402 where: short stacking energy: -52.108 Base-Backbone interact. energy: -0.412 local terms energy: -66.625682 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -202.820040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.820040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.820040 (E_RNA) where: Base-Base interactions energy: -132.701 where: short stacking energy: -55.009 Base-Backbone interact. energy: -1.137 local terms energy: -68.981965 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -16.431 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: 305 Temperature: 1.100000 Total energy: -195.943103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.943103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.943103 (E_RNA) where: Base-Base interactions energy: -132.424 where: short stacking energy: -61.139 Base-Backbone interact. energy: -0.100 local terms energy: -63.419177 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -10.741 flat angles C4'-P-C4' energy: -10.170 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -154.146616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.146616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.146616 (E_RNA) where: Base-Base interactions energy: -96.173 where: short stacking energy: -42.596 Base-Backbone interact. energy: -0.079 local terms energy: -57.893999 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -0.208 tors. eta vs tors. theta energy: -7.252 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: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -98.992591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.992591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.992591 (E_RNA) where: Base-Base interactions energy: -40.400 where: short stacking energy: -34.229 Base-Backbone interact. energy: -0.233 local terms energy: -58.359702 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -97.585374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.585374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.585374 (E_RNA) where: Base-Base interactions energy: -48.745 where: short stacking energy: -19.759 Base-Backbone interact. energy: -0.771 local terms energy: -48.069033 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -9.390 flat angles C4'-P-C4' energy: -11.607 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -89.202875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.202875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.202875 (E_RNA) where: Base-Base interactions energy: -36.346 where: short stacking energy: -18.320 Base-Backbone interact. energy: -0.088 local terms energy: -52.768497 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -0.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -91.614250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.614250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.614250 (E_RNA) where: Base-Base interactions energy: -36.964 where: short stacking energy: -21.327 Base-Backbone interact. energy: -0.340 local terms energy: -54.310004 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -221.138818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.138818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.138818 (E_RNA) where: Base-Base interactions energy: -151.449 where: short stacking energy: -63.998 Base-Backbone interact. energy: -0.109 local terms energy: -69.580464 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -10.247 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -11.691 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: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -215.886356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.886356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.886356 (E_RNA) where: Base-Base interactions energy: -150.222 where: short stacking energy: -67.736 Base-Backbone interact. energy: -0.005 local terms energy: -65.659427 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -0.623 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -213.761104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.761104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.761104 (E_RNA) where: Base-Base interactions energy: -145.841 where: short stacking energy: -63.897 Base-Backbone interact. energy: -0.027 local terms energy: -67.893158 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -18.512 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: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -196.621094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.621094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.621094 (E_RNA) where: Base-Base interactions energy: -130.072 where: short stacking energy: -64.399 Base-Backbone interact. energy: -0.003 local terms energy: -66.546930 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -11.267 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -21.101 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -193.359356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.359356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.359356 (E_RNA) where: Base-Base interactions energy: -132.681 where: short stacking energy: -55.804 Base-Backbone interact. energy: -0.518 local terms energy: -60.160618 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -153.042244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.042244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.042244 (E_RNA) where: Base-Base interactions energy: -103.157 where: short stacking energy: -38.885 Base-Backbone interact. energy: 0.481 local terms energy: -50.366091 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -94.019008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.019008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.019008 (E_RNA) where: Base-Base interactions energy: -47.311 where: short stacking energy: -30.843 Base-Backbone interact. energy: -0.107 local terms energy: -46.601278 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -8.682 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -96.732242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.732242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.732242 (E_RNA) where: Base-Base interactions energy: -41.947 where: short stacking energy: -31.649 Base-Backbone interact. energy: -0.104 local terms energy: -54.681152 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -79.944412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.944412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.944412 (E_RNA) where: Base-Base interactions energy: -30.760 where: short stacking energy: -24.631 Base-Backbone interact. energy: 0.987 local terms energy: -50.171051 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: 0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -77.801988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.801988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.801988 (E_RNA) where: Base-Base interactions energy: -26.954 where: short stacking energy: -26.954 Base-Backbone interact. energy: -0.122 local terms energy: -50.726026 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -10.805 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -224.100453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.100453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.100453 (E_RNA) where: Base-Base interactions energy: -150.038 where: short stacking energy: -68.134 Base-Backbone interact. energy: -0.076 local terms energy: -73.985883 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -17.930 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: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -214.929896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.929896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.929896 (E_RNA) where: Base-Base interactions energy: -145.821 where: short stacking energy: -69.426 Base-Backbone interact. energy: -0.171 local terms energy: -68.937275 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -223.265921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.265921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.265921 (E_RNA) where: Base-Base interactions energy: -153.954 where: short stacking energy: -68.556 Base-Backbone interact. energy: -0.001 local terms energy: -69.311295 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -204.144830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.144830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.144830 (E_RNA) where: Base-Base interactions energy: -131.033 where: short stacking energy: -54.267 Base-Backbone interact. energy: -0.311 local terms energy: -72.800536 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -15.626 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: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -199.108059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.108059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.108059 (E_RNA) where: Base-Base interactions energy: -123.331 where: short stacking energy: -59.399 Base-Backbone interact. energy: -0.047 local terms energy: -75.729755 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -103.799960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.799960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.799960 (E_RNA) where: Base-Base interactions energy: -43.960 where: short stacking energy: -34.792 Base-Backbone interact. energy: -0.282 local terms energy: -59.557479 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -130.365003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.365003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.365003 (E_RNA) where: Base-Base interactions energy: -81.079 where: short stacking energy: -40.020 Base-Backbone interact. energy: -0.538 local terms energy: -48.748069 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -120.320495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.320495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.320495 (E_RNA) where: Base-Base interactions energy: -65.505 where: short stacking energy: -41.316 Base-Backbone interact. energy: 0.058 local terms energy: -54.873618 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -3.948 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: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -83.074962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.074962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.074962 (E_RNA) where: Base-Base interactions energy: -36.695 where: short stacking energy: -20.406 Base-Backbone interact. energy: 0.687 local terms energy: -47.066789 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: 2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -79.638925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.638925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.638925 (E_RNA) where: Base-Base interactions energy: -26.449 where: short stacking energy: -25.739 Base-Backbone interact. energy: -0.400 local terms energy: -52.789467 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -232.221016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.221016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.221016 (E_RNA) where: Base-Base interactions energy: -154.679 where: short stacking energy: -68.683 Base-Backbone interact. energy: -0.002 local terms energy: -77.539321 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -212.273741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.273741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.273741 (E_RNA) where: Base-Base interactions energy: -147.698 where: short stacking energy: -65.213 Base-Backbone interact. energy: -0.013 local terms energy: -64.562488 where: bonds (distance) C4'-P energy: -9.936 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -216.216688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.216688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.216688 (E_RNA) where: Base-Base interactions energy: -148.335 where: short stacking energy: -57.509 Base-Backbone interact. energy: -0.170 local terms energy: -67.711933 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -16.322 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: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -195.286785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.286785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.286785 (E_RNA) where: Base-Base interactions energy: -126.269 where: short stacking energy: -53.833 Base-Backbone interact. energy: -0.090 local terms energy: -68.927492 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -178.281537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.281537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.281537 (E_RNA) where: Base-Base interactions energy: -122.070 where: short stacking energy: -50.251 Base-Backbone interact. energy: -0.025 local terms energy: -56.186517 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -10.237 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -11.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -120.483196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.483196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.483196 (E_RNA) where: Base-Base interactions energy: -64.766 where: short stacking energy: -37.286 Base-Backbone interact. energy: -0.931 local terms energy: -54.785891 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -11.146 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -173.775147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.775147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.775147 (E_RNA) where: Base-Base interactions energy: -105.581 where: short stacking energy: -53.126 Base-Backbone interact. energy: -0.194 local terms energy: -68.000274 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -114.342096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.342096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.342096 (E_RNA) where: Base-Base interactions energy: -64.932 where: short stacking energy: -44.457 Base-Backbone interact. energy: -0.771 local terms energy: -48.639716 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -8.791 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -89.837486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.837486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.837486 (E_RNA) where: Base-Base interactions energy: -34.132 where: short stacking energy: -30.448 Base-Backbone interact. energy: -0.080 local terms energy: -55.625514 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -89.613616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.613616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.613616 (E_RNA) where: Base-Base interactions energy: -34.279 where: short stacking energy: -29.203 Base-Backbone interact. energy: -0.237 local terms energy: -55.098488 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -12.699 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: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -221.922029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.922029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.922029 (E_RNA) where: Base-Base interactions energy: -147.052 where: short stacking energy: -62.585 Base-Backbone interact. energy: -0.137 local terms energy: -74.732563 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -217.199685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.199685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.199685 (E_RNA) where: Base-Base interactions energy: -152.189 where: short stacking energy: -68.802 Base-Backbone interact. energy: -0.012 local terms energy: -64.999017 where: bonds (distance) C4'-P energy: -8.664 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -211.120355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.120355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.120355 (E_RNA) where: Base-Base interactions energy: -148.260 where: short stacking energy: -65.511 Base-Backbone interact. energy: -0.034 local terms energy: -62.827324 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -9.008 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -12.855 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: 309 Temperature: 1.050000 Total energy: -198.581817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.581817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.581817 (E_RNA) where: Base-Base interactions energy: -125.748 where: short stacking energy: -56.566 Base-Backbone interact. energy: -0.013 local terms energy: -72.820618 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -190.047004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.047004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.047004 (E_RNA) where: Base-Base interactions energy: -116.897 where: short stacking energy: -63.312 Base-Backbone interact. energy: -0.175 local terms energy: -72.974363 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -8.149 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: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -147.707218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.707218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.707218 (E_RNA) where: Base-Base interactions energy: -88.925 where: short stacking energy: -41.062 Base-Backbone interact. energy: -0.254 local terms energy: -58.528147 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -9.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -138.499915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.499915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.499915 (E_RNA) where: Base-Base interactions energy: -80.868 where: short stacking energy: -41.331 Base-Backbone interact. energy: -0.107 local terms energy: -57.525452 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -130.309020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.309020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.309020 (E_RNA) where: Base-Base interactions energy: -78.203 where: short stacking energy: -40.918 Base-Backbone interact. energy: -0.046 local terms energy: -52.060053 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -10.048 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -125.315062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.315062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.315062 (E_RNA) where: Base-Base interactions energy: -71.499 where: short stacking energy: -41.500 Base-Backbone interact. energy: -0.025 local terms energy: -53.790453 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -8.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -76.853756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.853756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.853756 (E_RNA) where: Base-Base interactions energy: -27.160 where: short stacking energy: -12.901 Base-Backbone interact. energy: 0.960 local terms energy: -50.653595 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -228.533978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.533978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.533978 (E_RNA) where: Base-Base interactions energy: -157.497 where: short stacking energy: -70.332 Base-Backbone interact. energy: -0.014 local terms energy: -71.022872 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -217.093331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.093331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.093331 (E_RNA) where: Base-Base interactions energy: -145.163 where: short stacking energy: -62.774 Base-Backbone interact. energy: -0.013 local terms energy: -71.917249 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -0.753 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: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -219.801641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.801641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.801641 (E_RNA) where: Base-Base interactions energy: -144.769 where: short stacking energy: -63.856 Base-Backbone interact. energy: -0.007 local terms energy: -75.025147 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -189.481498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.481498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.481498 (E_RNA) where: Base-Base interactions energy: -120.927 where: short stacking energy: -61.050 Base-Backbone interact. energy: -0.076 local terms energy: -68.478633 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -181.309513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.309513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.309513 (E_RNA) where: Base-Base interactions energy: -120.610 where: short stacking energy: -52.726 Base-Backbone interact. energy: -0.118 local terms energy: -60.582168 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -159.366364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.366364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.366364 (E_RNA) where: Base-Base interactions energy: -95.734 where: short stacking energy: -44.829 Base-Backbone interact. energy: -0.522 local terms energy: -63.110286 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -10.439 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -8.739 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: 310 Temperature: 1.200000 Total energy: -145.419718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.419718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.419718 (E_RNA) where: Base-Base interactions energy: -88.231 where: short stacking energy: -36.337 Base-Backbone interact. energy: -0.137 local terms energy: -57.051115 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -11.350 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: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -127.085116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.085116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.085116 (E_RNA) where: Base-Base interactions energy: -69.386 where: short stacking energy: -34.057 Base-Backbone interact. energy: -0.290 local terms energy: -57.409080 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -3.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -77.837511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.837511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.837511 (E_RNA) where: Base-Base interactions energy: -26.360 where: short stacking energy: -26.360 Base-Backbone interact. energy: 0.019 local terms energy: -51.497387 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -85.727820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.727820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.727820 (E_RNA) where: Base-Base interactions energy: -49.937 where: short stacking energy: -19.084 Base-Backbone interact. energy: -0.368 local terms energy: -35.423358 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -2.218 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: 1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -224.397580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.397580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.397580 (E_RNA) where: Base-Base interactions energy: -157.891 where: short stacking energy: -72.021 Base-Backbone interact. energy: -0.067 local terms energy: -66.439368 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -9.104 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -221.446441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.446441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.446441 (E_RNA) where: Base-Base interactions energy: -146.457 where: short stacking energy: -68.729 Base-Backbone interact. energy: -0.001 local terms energy: -74.987904 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -205.224834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.224834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.224834 (E_RNA) where: Base-Base interactions energy: -137.433 where: short stacking energy: -65.440 Base-Backbone interact. energy: -0.058 local terms energy: -67.733346 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -203.272470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.272470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.272470 (E_RNA) where: Base-Base interactions energy: -131.660 where: short stacking energy: -63.009 Base-Backbone interact. energy: -0.004 local terms energy: -71.608910 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -205.775912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.775912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.775912 (E_RNA) where: Base-Base interactions energy: -143.210 where: short stacking energy: -59.142 Base-Backbone interact. energy: -0.005 local terms energy: -62.560935 where: bonds (distance) C4'-P energy: -10.198 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -4.927 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -155.282492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.282492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.282492 (E_RNA) where: Base-Base interactions energy: -93.250 where: short stacking energy: -42.909 Base-Backbone interact. energy: -0.054 local terms energy: -61.979348 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -7.567 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: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -90.726534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.726534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.726534 (E_RNA) where: Base-Base interactions energy: -38.098 where: short stacking energy: -37.780 Base-Backbone interact. energy: -0.617 local terms energy: -52.011367 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -8.917 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -4.661 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: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -112.537215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.537215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.537215 (E_RNA) where: Base-Base interactions energy: -62.874 where: short stacking energy: -37.933 Base-Backbone interact. energy: 0.142 local terms energy: -49.804507 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -8.387 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -105.118019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.118019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.118019 (E_RNA) where: Base-Base interactions energy: -55.884 where: short stacking energy: -31.970 Base-Backbone interact. energy: -0.465 local terms energy: -48.769396 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -82.376941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.376941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.376941 (E_RNA) where: Base-Base interactions energy: -34.241 where: short stacking energy: -30.585 Base-Backbone interact. energy: -0.041 local terms energy: -48.095318 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: 1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -214.550988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.550988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.550988 (E_RNA) where: Base-Base interactions energy: -157.316 where: short stacking energy: -69.253 Base-Backbone interact. energy: 0.608 local terms energy: -57.843174 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -3.752 tors. eta vs tors. theta energy: -16.177 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -228.276809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.276809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.276809 (E_RNA) where: Base-Base interactions energy: -153.197 where: short stacking energy: -72.184 Base-Backbone interact. energy: -0.089 local terms energy: -74.990914 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -208.336428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.336428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.336428 (E_RNA) where: Base-Base interactions energy: -140.688 where: short stacking energy: -62.432 Base-Backbone interact. energy: -0.104 local terms energy: -67.544489 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -193.757281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.757281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.757281 (E_RNA) where: Base-Base interactions energy: -126.349 where: short stacking energy: -53.745 Base-Backbone interact. energy: -0.089 local terms energy: -67.318668 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -188.415751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.415751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.415751 (E_RNA) where: Base-Base interactions energy: -126.145 where: short stacking energy: -54.859 Base-Backbone interact. energy: 0.557 local terms energy: -62.827462 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -204.739468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.739468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.739468 (E_RNA) where: Base-Base interactions energy: -137.486 where: short stacking energy: -60.153 Base-Backbone interact. energy: -0.090 local terms energy: -67.164127 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -5.753 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: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -101.775339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.775339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.775339 (E_RNA) where: Base-Base interactions energy: -50.299 where: short stacking energy: -24.005 Base-Backbone interact. energy: -0.206 local terms energy: -51.269720 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -95.131425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.131425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.131425 (E_RNA) where: Base-Base interactions energy: -37.746 where: short stacking energy: -33.349 Base-Backbone interact. energy: 0.068 local terms energy: -57.453469 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -10.909 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -6.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -92.545056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.545056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.545056 (E_RNA) where: Base-Base interactions energy: -41.195 where: short stacking energy: -34.299 Base-Backbone interact. energy: 1.407 local terms energy: -52.757053 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -10.295 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -82.762665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.762665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.762665 (E_RNA) where: Base-Base interactions energy: -24.278 where: short stacking energy: -23.428 Base-Backbone interact. energy: -0.049 local terms energy: -58.435959 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -204.807552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.807552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.807552 (E_RNA) where: Base-Base interactions energy: -129.293 where: short stacking energy: -55.341 Base-Backbone interact. energy: -0.040 local terms energy: -75.474524 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -16.516 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: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -211.941727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.941727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.941727 (E_RNA) where: Base-Base interactions energy: -135.983 where: short stacking energy: -64.582 Base-Backbone interact. energy: -0.002 local terms energy: -75.956386 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -9.610 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: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -210.136848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.136848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.136848 (E_RNA) where: Base-Base interactions energy: -143.986 where: short stacking energy: -64.885 Base-Backbone interact. energy: -0.111 local terms energy: -66.039418 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -4.342 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -195.506323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.506323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.506323 (E_RNA) where: Base-Base interactions energy: -130.135 where: short stacking energy: -58.454 Base-Backbone interact. energy: -0.110 local terms energy: -65.261378 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -174.680552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.680552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.680552 (E_RNA) where: Base-Base interactions energy: -116.005 where: short stacking energy: -45.677 Base-Backbone interact. energy: 0.415 local terms energy: -59.091269 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -6.791 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: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -184.746064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.746064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.746064 (E_RNA) where: Base-Base interactions energy: -118.186 where: short stacking energy: -48.764 Base-Backbone interact. energy: -0.660 local terms energy: -65.899262 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -127.800192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.800192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.800192 (E_RNA) where: Base-Base interactions energy: -67.607 where: short stacking energy: -29.920 Base-Backbone interact. energy: -1.069 local terms energy: -59.124030 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -4.442 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: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -93.825594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.825594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.825594 (E_RNA) where: Base-Base interactions energy: -34.884 where: short stacking energy: -34.884 Base-Backbone interact. energy: -0.205 local terms energy: -58.736436 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -80.905453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.905453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.905453 (E_RNA) where: Base-Base interactions energy: -32.747 where: short stacking energy: -29.245 Base-Backbone interact. energy: -0.316 local terms energy: -47.842406 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -9.048 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -87.853125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.853125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.853125 (E_RNA) where: Base-Base interactions energy: -35.047 where: short stacking energy: -27.095 Base-Backbone interact. energy: 0.443 local terms energy: -53.248508 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -9.317 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: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -214.535037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.535037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.535037 (E_RNA) where: Base-Base interactions energy: -128.733 where: short stacking energy: -60.437 Base-Backbone interact. energy: -0.730 local terms energy: -85.072004 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -216.805841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.805841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.805841 (E_RNA) where: Base-Base interactions energy: -145.816 where: short stacking energy: -63.528 Base-Backbone interact. energy: -0.040 local terms energy: -70.949211 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -224.866608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.866608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.866608 (E_RNA) where: Base-Base interactions energy: -150.490 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.038 local terms energy: -74.338864 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -195.338499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.338499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.338499 (E_RNA) where: Base-Base interactions energy: -125.815 where: short stacking energy: -49.355 Base-Backbone interact. energy: -0.094 local terms energy: -69.428853 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -16.267 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: 314 Temperature: 1.100000 Total energy: -172.774643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.774643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.774643 (E_RNA) where: Base-Base interactions energy: -103.818 where: short stacking energy: -57.427 Base-Backbone interact. energy: -0.698 local terms energy: -68.258356 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -8.174 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: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -161.950531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.950531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.950531 (E_RNA) where: Base-Base interactions energy: -95.130 where: short stacking energy: -47.068 Base-Backbone interact. energy: -0.015 local terms energy: -66.806494 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -11.670 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: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -121.382423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.382423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.382423 (E_RNA) where: Base-Base interactions energy: -64.144 where: short stacking energy: -33.481 Base-Backbone interact. energy: -0.358 local terms energy: -56.880867 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -10.828 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -4.844 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: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -89.492599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.492599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.492599 (E_RNA) where: Base-Base interactions energy: -44.886 where: short stacking energy: -18.461 Base-Backbone interact. energy: -1.220 local terms energy: -43.386968 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: 2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -93.821245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.821245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.821245 (E_RNA) where: Base-Base interactions energy: -41.759 where: short stacking energy: -36.024 Base-Backbone interact. energy: 0.358 local terms energy: -52.420361 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -80.720180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.720180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.720180 (E_RNA) where: Base-Base interactions energy: -38.178 where: short stacking energy: -22.469 Base-Backbone interact. energy: -0.177 local terms energy: -42.365310 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -10.137 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -8.212 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: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -204.343994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.343994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.343994 (E_RNA) where: Base-Base interactions energy: -130.092 where: short stacking energy: -60.198 Base-Backbone interact. energy: -0.001 local terms energy: -74.250958 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -212.356216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.356216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.356216 (E_RNA) where: Base-Base interactions energy: -141.167 where: short stacking energy: -61.312 Base-Backbone interact. energy: -0.291 local terms energy: -70.898104 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -202.745745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.745745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.745745 (E_RNA) where: Base-Base interactions energy: -141.628 where: short stacking energy: -59.939 Base-Backbone interact. energy: -0.002 local terms energy: -61.115136 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -10.062 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -195.013732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.013732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.013732 (E_RNA) where: Base-Base interactions energy: -124.485 where: short stacking energy: -47.253 Base-Backbone interact. energy: -0.488 local terms energy: -70.041389 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -15.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -169.334864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.334864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.334864 (E_RNA) where: Base-Base interactions energy: -99.454 where: short stacking energy: -49.331 Base-Backbone interact. energy: 0.039 local terms energy: -69.919256 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -13.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -174.651551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.651551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.651551 (E_RNA) where: Base-Base interactions energy: -105.025 where: short stacking energy: -48.566 Base-Backbone interact. energy: -0.255 local terms energy: -69.372120 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -138.329113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.329113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.329113 (E_RNA) where: Base-Base interactions energy: -80.559 where: short stacking energy: -35.982 Base-Backbone interact. energy: -0.163 local terms energy: -57.607641 where: bonds (distance) C4'-P energy: -9.520 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -5.876 tors. eta vs tors. theta energy: -8.381 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: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -96.673618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.673618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.673618 (E_RNA) where: Base-Base interactions energy: -40.704 where: short stacking energy: -24.049 Base-Backbone interact. energy: -0.531 local terms energy: -55.438757 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -2.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -97.926968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.926968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.926968 (E_RNA) where: Base-Base interactions energy: -38.418 where: short stacking energy: -38.418 Base-Backbone interact. energy: -0.115 local terms energy: -59.393937 where: bonds (distance) C4'-P energy: -10.263 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -77.467014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.467014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.467014 (E_RNA) where: Base-Base interactions energy: -35.620 where: short stacking energy: -32.382 Base-Backbone interact. energy: -0.006 local terms energy: -41.841402 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -7.575 flat angles P-C4'-P energy: -2.454 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -219.062006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.062006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.062006 (E_RNA) where: Base-Base interactions energy: -144.933 where: short stacking energy: -62.507 Base-Backbone interact. energy: -0.898 local terms energy: -73.231467 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -18.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -202.495413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.495413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.495413 (E_RNA) where: Base-Base interactions energy: -117.289 where: short stacking energy: -53.726 Base-Backbone interact. energy: -0.655 local terms energy: -84.552044 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -17.966 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: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -200.763061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.763061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.763061 (E_RNA) where: Base-Base interactions energy: -129.290 where: short stacking energy: -55.907 Base-Backbone interact. energy: -0.043 local terms energy: -71.429657 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -17.308 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: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -188.169416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.169416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.169416 (E_RNA) where: Base-Base interactions energy: -125.919 where: short stacking energy: -52.609 Base-Backbone interact. energy: 2.896 local terms energy: -65.146504 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -11.238 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -170.103523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.103523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.103523 (E_RNA) where: Base-Base interactions energy: -104.548 where: short stacking energy: -49.331 Base-Backbone interact. energy: -0.005 local terms energy: -65.550697 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -174.101841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.101841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.101841 (E_RNA) where: Base-Base interactions energy: -108.947 where: short stacking energy: -58.284 Base-Backbone interact. energy: -0.027 local terms energy: -65.127609 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -8.986 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: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -94.544556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.544556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.544556 (E_RNA) where: Base-Base interactions energy: -52.705 where: short stacking energy: -30.716 Base-Backbone interact. energy: -0.103 local terms energy: -41.736804 where: bonds (distance) C4'-P energy: -9.732 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: 2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -147.992100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.992100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.992100 (E_RNA) where: Base-Base interactions energy: -91.087 where: short stacking energy: -38.148 Base-Backbone interact. energy: -1.340 local terms energy: -55.564474 where: bonds (distance) C4'-P energy: -10.677 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -9.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -96.322186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.322186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.322186 (E_RNA) where: Base-Base interactions energy: -38.161 where: short stacking energy: -34.404 Base-Backbone interact. energy: -0.132 local terms energy: -58.029360 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -3.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -98.605914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.605914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.605914 (E_RNA) where: Base-Base interactions energy: -47.369 where: short stacking energy: -36.394 Base-Backbone interact. energy: -0.111 local terms energy: -51.126716 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -222.536584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.536584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.536584 (E_RNA) where: Base-Base interactions energy: -153.893 where: short stacking energy: -71.999 Base-Backbone interact. energy: -0.113 local terms energy: -68.530192 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -201.637514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.637514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.637514 (E_RNA) where: Base-Base interactions energy: -134.274 where: short stacking energy: -56.917 Base-Backbone interact. energy: -0.008 local terms energy: -67.355771 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -11.537 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -13.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -208.095915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.095915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.095915 (E_RNA) where: Base-Base interactions energy: -129.474 where: short stacking energy: -54.694 Base-Backbone interact. energy: -0.002 local terms energy: -78.619538 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -10.744 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: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -185.891106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.891106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.891106 (E_RNA) where: Base-Base interactions energy: -118.603 where: short stacking energy: -53.473 Base-Backbone interact. energy: -0.807 local terms energy: -66.480608 where: bonds (distance) C4'-P energy: -9.154 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -12.700 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: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -193.309742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.309742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.309742 (E_RNA) where: Base-Base interactions energy: -125.980 where: short stacking energy: -55.433 Base-Backbone interact. energy: -0.684 local terms energy: -66.645939 where: bonds (distance) C4'-P energy: -11.064 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -156.010628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.010628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.010628 (E_RNA) where: Base-Base interactions energy: -91.321 where: short stacking energy: -46.150 Base-Backbone interact. energy: -0.091 local terms energy: -64.598322 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -11.631 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: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -111.945045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.945045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.945045 (E_RNA) where: Base-Base interactions energy: -54.228 where: short stacking energy: -38.901 Base-Backbone interact. energy: -0.172 local terms energy: -57.544774 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -7.016 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: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -137.448092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.448092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.448092 (E_RNA) where: Base-Base interactions energy: -73.986 where: short stacking energy: -42.359 Base-Backbone interact. energy: 0.063 local terms energy: -63.525149 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -107.032406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.032406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.032406 (E_RNA) where: Base-Base interactions energy: -45.036 where: short stacking energy: -22.627 Base-Backbone interact. energy: -0.228 local terms energy: -61.767493 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -11.250 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: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -79.181253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.181253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.181253 (E_RNA) where: Base-Base interactions energy: -31.353 where: short stacking energy: -17.445 Base-Backbone interact. energy: -0.395 local terms energy: -47.433189 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -9.249 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: 0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -204.477763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.477763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.477763 (E_RNA) where: Base-Base interactions energy: -131.113 where: short stacking energy: -55.558 Base-Backbone interact. energy: -0.083 local terms energy: -73.281725 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -15.379 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: 318 Temperature: 0.950000 Total energy: -222.615576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.615576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.615576 (E_RNA) where: Base-Base interactions energy: -149.055 where: short stacking energy: -62.196 Base-Backbone interact. energy: -0.098 local terms energy: -73.462550 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -11.504 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -213.510259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.510259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.510259 (E_RNA) where: Base-Base interactions energy: -143.405 where: short stacking energy: -68.669 Base-Backbone interact. energy: -0.110 local terms energy: -69.995147 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -18.877 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: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -199.966818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.966818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.966818 (E_RNA) where: Base-Base interactions energy: -126.259 where: short stacking energy: -58.941 Base-Backbone interact. energy: -0.000 local terms energy: -73.707808 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -13.044 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: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -198.630114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.630114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.630114 (E_RNA) where: Base-Base interactions energy: -134.118 where: short stacking energy: -58.463 Base-Backbone interact. energy: -0.527 local terms energy: -63.985253 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -6.987 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -15.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -168.191853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.191853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.191853 (E_RNA) where: Base-Base interactions energy: -109.723 where: short stacking energy: -52.789 Base-Backbone interact. energy: -0.155 local terms energy: -58.313481 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -129.636572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.636572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.636572 (E_RNA) where: Base-Base interactions energy: -68.197 where: short stacking energy: -45.615 Base-Backbone interact. energy: 0.248 local terms energy: -61.687164 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -11.060 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -84.930294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.930294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.930294 (E_RNA) where: Base-Base interactions energy: -34.028 where: short stacking energy: -34.028 Base-Backbone interact. energy: -0.040 local terms energy: -50.862657 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -10.014 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -92.451336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.451336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.451336 (E_RNA) where: Base-Base interactions energy: -49.862 where: short stacking energy: -25.011 Base-Backbone interact. energy: -1.152 local terms energy: -41.437771 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -3.301 tors. eta vs tors. theta energy: 1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -82.978616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.978616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.978616 (E_RNA) where: Base-Base interactions energy: -36.448 where: short stacking energy: -26.630 Base-Backbone interact. energy: -0.026 local terms energy: -46.504584 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -9.950 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -1.256 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: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -217.656644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.656644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.656644 (E_RNA) where: Base-Base interactions energy: -136.558 where: short stacking energy: -70.965 Base-Backbone interact. energy: -0.013 local terms energy: -81.084950 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -216.955754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.955754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.955754 (E_RNA) where: Base-Base interactions energy: -145.434 where: short stacking energy: -60.954 Base-Backbone interact. energy: -0.121 local terms energy: -71.400376 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -214.803233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.803233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.803233 (E_RNA) where: Base-Base interactions energy: -152.047 where: short stacking energy: -72.098 Base-Backbone interact. energy: -0.096 local terms energy: -62.660265 where: bonds (distance) C4'-P energy: -4.124 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -174.183561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.183561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.183561 (E_RNA) where: Base-Base interactions energy: -102.365 where: short stacking energy: -44.959 Base-Backbone interact. energy: -0.032 local terms energy: -71.786193 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -199.087129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.087129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.087129 (E_RNA) where: Base-Base interactions energy: -134.152 where: short stacking energy: -68.244 Base-Backbone interact. energy: -0.016 local terms energy: -64.919216 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -10.308 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -128.877118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.877118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.877118 (E_RNA) where: Base-Base interactions energy: -73.884 where: short stacking energy: -35.260 Base-Backbone interact. energy: 1.607 local terms energy: -56.599302 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -6.755 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: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -182.383638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.383638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.383638 (E_RNA) where: Base-Base interactions energy: -116.067 where: short stacking energy: -63.824 Base-Backbone interact. energy: -0.017 local terms energy: -66.300136 where: bonds (distance) C4'-P energy: -8.695 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -16.053 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: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -98.218710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.218710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.218710 (E_RNA) where: Base-Base interactions energy: -41.062 where: short stacking energy: -41.062 Base-Backbone interact. energy: -0.184 local terms energy: -56.972817 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -93.089839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.089839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.089839 (E_RNA) where: Base-Base interactions energy: -44.022 where: short stacking energy: -29.791 Base-Backbone interact. energy: -0.229 local terms energy: -48.838821 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -10.118 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -77.124921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.124921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.124921 (E_RNA) where: Base-Base interactions energy: -24.557 where: short stacking energy: -22.265 Base-Backbone interact. energy: 0.088 local terms energy: -52.655991 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: 3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -220.982482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.982482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.982482 (E_RNA) where: Base-Base interactions energy: -145.104 where: short stacking energy: -72.917 Base-Backbone interact. energy: -0.002 local terms energy: -75.876903 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -20.207 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: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -219.073285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.073285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.073285 (E_RNA) where: Base-Base interactions energy: -143.484 where: short stacking energy: -66.635 Base-Backbone interact. energy: -0.063 local terms energy: -75.525902 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -17.138 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: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -196.366916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.366916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.366916 (E_RNA) where: Base-Base interactions energy: -125.129 where: short stacking energy: -54.266 Base-Backbone interact. energy: -0.061 local terms energy: -71.176465 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -12.156 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: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -205.078041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.078041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.078041 (E_RNA) where: Base-Base interactions energy: -137.902 where: short stacking energy: -59.072 Base-Backbone interact. energy: -0.298 local terms energy: -66.877480 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -8.059 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: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -130.080668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.080668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.080668 (E_RNA) where: Base-Base interactions energy: -78.425 where: short stacking energy: -37.753 Base-Backbone interact. energy: -1.129 local terms energy: -50.526115 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -180.028549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.028549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.028549 (E_RNA) where: Base-Base interactions energy: -119.775 where: short stacking energy: -50.384 Base-Backbone interact. energy: -0.074 local terms energy: -60.178963 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -11.545 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -164.206982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.206982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.206982 (E_RNA) where: Base-Base interactions energy: -99.507 where: short stacking energy: -55.734 Base-Backbone interact. energy: -0.002 local terms energy: -64.697342 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -15.914 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: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -83.959749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.959749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.959749 (E_RNA) where: Base-Base interactions energy: -34.323 where: short stacking energy: -30.507 Base-Backbone interact. energy: -1.105 local terms energy: -48.531934 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -11.173 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -80.909235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.909235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.909235 (E_RNA) where: Base-Base interactions energy: -26.574 where: short stacking energy: -25.102 Base-Backbone interact. energy: -0.023 local terms energy: -54.311893 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: 0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -76.546083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.546083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.546083 (E_RNA) where: Base-Base interactions energy: -37.264 where: short stacking energy: -29.246 Base-Backbone interact. energy: -0.464 local terms energy: -38.818871 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -9.853 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: 2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -213.175102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.175102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.175102 (E_RNA) where: Base-Base interactions energy: -140.639 where: short stacking energy: -63.185 Base-Backbone interact. energy: -0.020 local terms energy: -72.515381 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -10.963 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -218.483548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.483548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.483548 (E_RNA) where: Base-Base interactions energy: -145.800 where: short stacking energy: -59.334 Base-Backbone interact. energy: -0.090 local terms energy: -72.593077 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -12.574 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: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -199.178904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.178904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.178904 (E_RNA) where: Base-Base interactions energy: -129.667 where: short stacking energy: -60.982 Base-Backbone interact. energy: -0.037 local terms energy: -69.474853 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -13.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -205.290344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.290344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.290344 (E_RNA) where: Base-Base interactions energy: -135.882 where: short stacking energy: -49.531 Base-Backbone interact. energy: -0.461 local terms energy: -68.946995 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -8.121 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: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -133.330562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.330562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.330562 (E_RNA) where: Base-Base interactions energy: -70.053 where: short stacking energy: -47.026 Base-Backbone interact. energy: 0.033 local terms energy: -63.310014 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -178.765448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.765448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.765448 (E_RNA) where: Base-Base interactions energy: -112.271 where: short stacking energy: -58.596 Base-Backbone interact. energy: -0.005 local terms energy: -66.489794 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -3.915 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -151.475056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.475056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.475056 (E_RNA) where: Base-Base interactions energy: -88.211 where: short stacking energy: -46.698 Base-Backbone interact. energy: -0.018 local terms energy: -63.246216 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -9.383 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: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -90.208344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.208344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.208344 (E_RNA) where: Base-Base interactions energy: -38.556 where: short stacking energy: -38.556 Base-Backbone interact. energy: -0.093 local terms energy: -51.558398 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -6.939 flat angles P-C4'-P energy: -7.006 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: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -73.438988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.438988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.438988 (E_RNA) where: Base-Base interactions energy: -30.580 where: short stacking energy: -29.019 Base-Backbone interact. energy: 0.070 local terms energy: -42.929590 where: bonds (distance) C4'-P energy: -7.316 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -8.144 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: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -89.917761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.917761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.917761 (E_RNA) where: Base-Base interactions energy: -31.812 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.251 local terms energy: -57.854375 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -231.985559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.985559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.985559 (E_RNA) where: Base-Base interactions energy: -156.612 where: short stacking energy: -72.684 Base-Backbone interact. energy: -0.002 local terms energy: -75.371202 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -19.096 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: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -207.067171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.067171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.067171 (E_RNA) where: Base-Base interactions energy: -141.441 where: short stacking energy: -48.541 Base-Backbone interact. energy: -0.186 local terms energy: -65.440503 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -193.239682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.239682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.239682 (E_RNA) where: Base-Base interactions energy: -119.706 where: short stacking energy: -55.418 Base-Backbone interact. energy: -0.071 local terms energy: -73.462858 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -12.202 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: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -193.950928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.950928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.950928 (E_RNA) where: Base-Base interactions energy: -118.545 where: short stacking energy: -52.849 Base-Backbone interact. energy: -0.009 local terms energy: -75.396996 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -163.217811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.217811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.217811 (E_RNA) where: Base-Base interactions energy: -89.802 where: short stacking energy: -53.721 Base-Backbone interact. energy: -0.641 local terms energy: -72.774969 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -16.468 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: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -142.942776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.942776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.942776 (E_RNA) where: Base-Base interactions energy: -82.794 where: short stacking energy: -40.191 Base-Backbone interact. energy: -0.255 local terms energy: -59.893323 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -9.416 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -153.821217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.821217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.821217 (E_RNA) where: Base-Base interactions energy: -96.111 where: short stacking energy: -43.791 Base-Backbone interact. energy: 1.221 local terms energy: -58.931269 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -85.696730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.696730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.696730 (E_RNA) where: Base-Base interactions energy: -37.346 where: short stacking energy: -37.346 Base-Backbone interact. energy: -0.052 local terms energy: -48.298416 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -87.812350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.812350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.812350 (E_RNA) where: Base-Base interactions energy: -35.609 where: short stacking energy: -31.376 Base-Backbone interact. energy: 0.544 local terms energy: -52.747941 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -9.483 flat angles P-C4'-P energy: -7.846 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: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -74.166060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.166060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.166060 (E_RNA) where: Base-Base interactions energy: -22.756 where: short stacking energy: -21.804 Base-Backbone interact. energy: -0.814 local terms energy: -50.595989 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: 4.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -232.143036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.143036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.143036 (E_RNA) where: Base-Base interactions energy: -155.623 where: short stacking energy: -66.353 Base-Backbone interact. energy: -0.545 local terms energy: -75.975091 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -212.358466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.358466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.358466 (E_RNA) where: Base-Base interactions energy: -140.883 where: short stacking energy: -59.498 Base-Backbone interact. energy: -0.099 local terms energy: -71.376719 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -216.638921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.638921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.638921 (E_RNA) where: Base-Base interactions energy: -146.051 where: short stacking energy: -69.089 Base-Backbone interact. energy: -0.004 local terms energy: -70.583846 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -205.423703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.423703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.423703 (E_RNA) where: Base-Base interactions energy: -139.896 where: short stacking energy: -63.920 Base-Backbone interact. energy: -0.079 local terms energy: -65.448349 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -10.901 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -171.889276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.889276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.889276 (E_RNA) where: Base-Base interactions energy: -104.441 where: short stacking energy: -45.631 Base-Backbone interact. energy: -0.498 local terms energy: -66.950355 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -176.252196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.252196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.252196 (E_RNA) where: Base-Base interactions energy: -102.440 where: short stacking energy: -62.110 Base-Backbone interact. energy: -0.041 local terms energy: -73.770442 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -101.672878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.672878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.672878 (E_RNA) where: Base-Base interactions energy: -51.275 where: short stacking energy: -45.397 Base-Backbone interact. energy: -0.003 local terms energy: -50.395031 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -2.690 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: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -93.215173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.215173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.215173 (E_RNA) where: Base-Base interactions energy: -29.741 where: short stacking energy: -24.859 Base-Backbone interact. energy: -0.510 local terms energy: -62.965013 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -75.226601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.226601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.226601 (E_RNA) where: Base-Base interactions energy: -27.538 where: short stacking energy: -25.692 Base-Backbone interact. energy: 0.039 local terms energy: -47.727426 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -9.992 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: 1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -77.091197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.091197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.091197 (E_RNA) where: Base-Base interactions energy: -33.690 where: short stacking energy: -21.212 Base-Backbone interact. energy: 1.578 local terms energy: -44.978987 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -7.650 flat angles P-C4'-P energy: -4.295 tors. eta vs tors. theta energy: -0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -223.047450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.047450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.047450 (E_RNA) where: Base-Base interactions energy: -142.815 where: short stacking energy: -66.835 Base-Backbone interact. energy: -0.020 local terms energy: -80.212855 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -18.748 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: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -224.625841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.625841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.625841 (E_RNA) where: Base-Base interactions energy: -157.145 where: short stacking energy: -65.672 Base-Backbone interact. energy: -0.078 local terms energy: -67.403248 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -15.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -218.365425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.365425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.365425 (E_RNA) where: Base-Base interactions energy: -143.657 where: short stacking energy: -62.411 Base-Backbone interact. energy: -0.244 local terms energy: -74.464803 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -217.800407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.800407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.800407 (E_RNA) where: Base-Base interactions energy: -149.555 where: short stacking energy: -64.821 Base-Backbone interact. energy: -0.025 local terms energy: -68.220608 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -188.675830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.675830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.675830 (E_RNA) where: Base-Base interactions energy: -117.846 where: short stacking energy: -51.025 Base-Backbone interact. energy: -0.102 local terms energy: -70.727730 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -174.867813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.867813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.867813 (E_RNA) where: Base-Base interactions energy: -104.277 where: short stacking energy: -56.743 Base-Backbone interact. energy: -0.003 local terms energy: -70.587847 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -15.440 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -103.075145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.075145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.075145 (E_RNA) where: Base-Base interactions energy: -47.138 where: short stacking energy: -41.001 Base-Backbone interact. energy: 0.896 local terms energy: -56.833590 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -85.695866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.695866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.695866 (E_RNA) where: Base-Base interactions energy: -33.500 where: short stacking energy: -9.264 Base-Backbone interact. energy: -0.326 local terms energy: -51.870201 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: 4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -92.493627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.493627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.493627 (E_RNA) where: Base-Base interactions energy: -34.465 where: short stacking energy: -34.175 Base-Backbone interact. energy: -0.013 local terms energy: -58.015389 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -5.736 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: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -83.655650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.655650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.655650 (E_RNA) where: Base-Base interactions energy: -30.581 where: short stacking energy: -28.099 Base-Backbone interact. energy: -0.143 local terms energy: -52.931178 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -1.256 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: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -225.605514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.605514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.605514 (E_RNA) where: Base-Base interactions energy: -151.119 where: short stacking energy: -67.149 Base-Backbone interact. energy: -0.088 local terms energy: -74.398918 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -231.974668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.974668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.974668 (E_RNA) where: Base-Base interactions energy: -155.663 where: short stacking energy: -63.956 Base-Backbone interact. energy: -1.788 local terms energy: -74.523514 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -13.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -199.938485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.938485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.938485 (E_RNA) where: Base-Base interactions energy: -129.041 where: short stacking energy: -66.024 Base-Backbone interact. energy: -0.027 local terms energy: -70.870365 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -208.001081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.001081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.001081 (E_RNA) where: Base-Base interactions energy: -137.360 where: short stacking energy: -59.269 Base-Backbone interact. energy: 0.366 local terms energy: -71.007072 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -187.361606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.361606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.361606 (E_RNA) where: Base-Base interactions energy: -120.427 where: short stacking energy: -55.511 Base-Backbone interact. energy: -0.484 local terms energy: -66.450312 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -10.724 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: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -179.096127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.096127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.096127 (E_RNA) where: Base-Base interactions energy: -110.566 where: short stacking energy: -46.696 Base-Backbone interact. energy: -0.006 local terms energy: -68.524408 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -98.851480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.851480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.851480 (E_RNA) where: Base-Base interactions energy: -38.635 where: short stacking energy: -34.927 Base-Backbone interact. energy: -0.023 local terms energy: -60.193651 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -6.815 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: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -147.076272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.076272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.076272 (E_RNA) where: Base-Base interactions energy: -91.128 where: short stacking energy: -38.565 Base-Backbone interact. energy: -0.118 local terms energy: -55.830007 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -8.309 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -14.761 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: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -93.184744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.184744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.184744 (E_RNA) where: Base-Base interactions energy: -37.904 where: short stacking energy: -35.383 Base-Backbone interact. energy: -0.282 local terms energy: -54.998540 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -79.255385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.255385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.255385 (E_RNA) where: Base-Base interactions energy: -31.030 where: short stacking energy: -29.613 Base-Backbone interact. energy: -0.543 local terms energy: -47.682038 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -8.979 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: 0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -232.198441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.198441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.198441 (E_RNA) where: Base-Base interactions energy: -160.398 where: short stacking energy: -66.107 Base-Backbone interact. energy: -0.821 local terms energy: -70.979869 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -3.414 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -224.382465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.382465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.382465 (E_RNA) where: Base-Base interactions energy: -151.407 where: short stacking energy: -61.643 Base-Backbone interact. energy: -0.002 local terms energy: -72.974075 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -15.421 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: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -218.654429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.654429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.654429 (E_RNA) where: Base-Base interactions energy: -145.206 where: short stacking energy: -63.955 Base-Backbone interact. energy: -0.159 local terms energy: -73.289715 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -206.534876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.534876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.534876 (E_RNA) where: Base-Base interactions energy: -142.533 where: short stacking energy: -63.421 Base-Backbone interact. energy: -0.076 local terms energy: -63.926771 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -183.808914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.808914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.808914 (E_RNA) where: Base-Base interactions energy: -111.873 where: short stacking energy: -53.611 Base-Backbone interact. energy: -0.330 local terms energy: -71.605496 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -11.051 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: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -204.624216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.624216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.624216 (E_RNA) where: Base-Base interactions energy: -138.536 where: short stacking energy: -57.723 Base-Backbone interact. energy: -0.010 local terms energy: -66.079045 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -160.719028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.719028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.719028 (E_RNA) where: Base-Base interactions energy: -100.377 where: short stacking energy: -42.333 Base-Backbone interact. energy: -0.240 local terms energy: -60.102404 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -11.833 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: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -87.033726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.033726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.033726 (E_RNA) where: Base-Base interactions energy: -37.197 where: short stacking energy: -20.855 Base-Backbone interact. energy: -0.783 local terms energy: -49.054035 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -8.609 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -97.445315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.445315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.445315 (E_RNA) where: Base-Base interactions energy: -44.371 where: short stacking energy: -30.862 Base-Backbone interact. energy: -0.041 local terms energy: -53.033259 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -4.300 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -77.669242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.669242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.669242 (E_RNA) where: Base-Base interactions energy: -29.151 where: short stacking energy: -25.631 Base-Backbone interact. energy: 0.836 local terms energy: -49.354873 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -227.025124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.025124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.025124 (E_RNA) where: Base-Base interactions energy: -154.694 where: short stacking energy: -63.710 Base-Backbone interact. energy: -0.845 local terms energy: -71.485718 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -15.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -213.453887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.453887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.453887 (E_RNA) where: Base-Base interactions energy: -137.223 where: short stacking energy: -60.403 Base-Backbone interact. energy: -0.263 local terms energy: -75.967512 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -12.118 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: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -211.174212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.174212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.174212 (E_RNA) where: Base-Base interactions energy: -146.191 where: short stacking energy: -64.016 Base-Backbone interact. energy: -0.006 local terms energy: -64.977455 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -3.888 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -191.374005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.374005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.374005 (E_RNA) where: Base-Base interactions energy: -123.721 where: short stacking energy: -48.888 Base-Backbone interact. energy: -0.119 local terms energy: -67.533490 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -12.229 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: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -157.763992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.763992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.763992 (E_RNA) where: Base-Base interactions energy: -95.617 where: short stacking energy: -55.008 Base-Backbone interact. energy: -0.567 local terms energy: -61.580878 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -196.825239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.825239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.825239 (E_RNA) where: Base-Base interactions energy: -125.212 where: short stacking energy: -61.320 Base-Backbone interact. energy: -0.290 local terms energy: -71.323293 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -18.534 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: 327 Temperature: 1.200000 Total energy: -162.317790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.317790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.317790 (E_RNA) where: Base-Base interactions energy: -102.472 where: short stacking energy: -55.377 Base-Backbone interact. energy: -1.042 local terms energy: -58.803943 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -8.069 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: 327 Temperature: 1.250000 Total energy: -86.803328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.803328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.803328 (E_RNA) where: Base-Base interactions energy: -29.895 where: short stacking energy: -26.526 Base-Backbone interact. energy: -0.087 local terms energy: -56.821786 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -84.054847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.054847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.054847 (E_RNA) where: Base-Base interactions energy: -33.289 where: short stacking energy: -18.334 Base-Backbone interact. energy: -0.134 local terms energy: -50.632178 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -8.443 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -4.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -74.345546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.345546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.345546 (E_RNA) where: Base-Base interactions energy: -25.130 where: short stacking energy: -16.953 Base-Backbone interact. energy: -0.488 local terms energy: -48.728321 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: 0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -214.291138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.291138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.291138 (E_RNA) where: Base-Base interactions energy: -142.869 where: short stacking energy: -62.362 Base-Backbone interact. energy: -0.086 local terms energy: -71.336424 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -19.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -216.312501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.312501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.312501 (E_RNA) where: Base-Base interactions energy: -147.272 where: short stacking energy: -59.843 Base-Backbone interact. energy: -0.337 local terms energy: -68.703382 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -17.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -220.641227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.641227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.641227 (E_RNA) where: Base-Base interactions energy: -138.606 where: short stacking energy: -69.265 Base-Backbone interact. energy: -0.361 local terms energy: -81.673545 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -21.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -195.186745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.186745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.186745 (E_RNA) where: Base-Base interactions energy: -126.428 where: short stacking energy: -54.552 Base-Backbone interact. energy: -0.106 local terms energy: -68.652721 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -195.258998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.258998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.258998 (E_RNA) where: Base-Base interactions energy: -124.420 where: short stacking energy: -46.053 Base-Backbone interact. energy: -0.624 local terms energy: -70.214804 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -196.365343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.365343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.365343 (E_RNA) where: Base-Base interactions energy: -119.277 where: short stacking energy: -50.159 Base-Backbone interact. energy: -1.319 local terms energy: -75.768519 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -15.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -163.162105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.162105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.162105 (E_RNA) where: Base-Base interactions energy: -104.902 where: short stacking energy: -37.586 Base-Backbone interact. energy: -0.222 local terms energy: -58.037476 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: 0.856 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -88.954919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.954919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.954919 (E_RNA) where: Base-Base interactions energy: -36.196 where: short stacking energy: -25.194 Base-Backbone interact. energy: -0.014 local terms energy: -52.744942 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -85.569812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.569812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.569812 (E_RNA) where: Base-Base interactions energy: -36.554 where: short stacking energy: -25.697 Base-Backbone interact. energy: -0.086 local terms energy: -48.929183 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -10.299 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -85.619350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.619350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.619350 (E_RNA) where: Base-Base interactions energy: -36.930 where: short stacking energy: -32.905 Base-Backbone interact. energy: 0.795 local terms energy: -49.483558 where: bonds (distance) C4'-P energy: -7.597 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -220.260102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.260102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.260102 (E_RNA) where: Base-Base interactions energy: -147.602 where: short stacking energy: -68.252 Base-Backbone interact. energy: -0.053 local terms energy: -72.604905 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -19.485 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: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -222.520288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.520288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.520288 (E_RNA) where: Base-Base interactions energy: -145.685 where: short stacking energy: -63.879 Base-Backbone interact. energy: -0.631 local terms energy: -76.204121 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -215.384602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.384602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.384602 (E_RNA) where: Base-Base interactions energy: -149.018 where: short stacking energy: -65.374 Base-Backbone interact. energy: -0.008 local terms energy: -66.358220 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -191.171301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.171301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.171301 (E_RNA) where: Base-Base interactions energy: -116.829 where: short stacking energy: -59.432 Base-Backbone interact. energy: -0.036 local terms energy: -74.306309 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -17.303 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: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -197.095353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.095353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.095353 (E_RNA) where: Base-Base interactions energy: -125.717 where: short stacking energy: -51.251 Base-Backbone interact. energy: -0.066 local terms energy: -71.312556 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -8.014 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: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -187.759690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.759690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.759690 (E_RNA) where: Base-Base interactions energy: -124.719 where: short stacking energy: -53.518 Base-Backbone interact. energy: -0.049 local terms energy: -62.991966 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -14.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -189.898744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.898744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.898744 (E_RNA) where: Base-Base interactions energy: -116.656 where: short stacking energy: -54.334 Base-Backbone interact. energy: -0.012 local terms energy: -73.230330 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -16.529 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: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -95.925873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.925873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.925873 (E_RNA) where: Base-Base interactions energy: -36.241 where: short stacking energy: -35.894 Base-Backbone interact. energy: 1.896 local terms energy: -61.580639 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -10.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -129.259033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.259033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.259033 (E_RNA) where: Base-Base interactions energy: -68.028 where: short stacking energy: -36.302 Base-Backbone interact. energy: 0.541 local terms energy: -61.772479 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -81.989159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.989159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.989159 (E_RNA) where: Base-Base interactions energy: -33.926 where: short stacking energy: -31.707 Base-Backbone interact. energy: -0.222 local terms energy: -47.840662 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: -0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -218.786039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.786039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.786039 (E_RNA) where: Base-Base interactions energy: -144.880 where: short stacking energy: -64.497 Base-Backbone interact. energy: -0.069 local terms energy: -73.837377 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -221.389683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.389683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.389683 (E_RNA) where: Base-Base interactions energy: -148.540 where: short stacking energy: -71.966 Base-Backbone interact. energy: -0.044 local terms energy: -72.806031 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -213.414875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.414875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.414875 (E_RNA) where: Base-Base interactions energy: -139.203 where: short stacking energy: -63.199 Base-Backbone interact. energy: -0.130 local terms energy: -74.082083 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -17.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -193.953138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.953138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.953138 (E_RNA) where: Base-Base interactions energy: -123.408 where: short stacking energy: -60.700 Base-Backbone interact. energy: -0.002 local terms energy: -70.543075 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -177.755507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.755507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.755507 (E_RNA) where: Base-Base interactions energy: -117.828 where: short stacking energy: -49.285 Base-Backbone interact. energy: -0.217 local terms energy: -59.709890 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -10.676 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: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -183.969625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.969625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.969625 (E_RNA) where: Base-Base interactions energy: -116.223 where: short stacking energy: -55.111 Base-Backbone interact. energy: -0.555 local terms energy: -67.190771 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -13.200 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: 330 Temperature: 1.200000 Total energy: -182.264204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.264204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.264204 (E_RNA) where: Base-Base interactions energy: -118.861 where: short stacking energy: -42.398 Base-Backbone interact. energy: -0.709 local terms energy: -62.694559 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -94.488266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.488266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.488266 (E_RNA) where: Base-Base interactions energy: -32.479 where: short stacking energy: -31.733 Base-Backbone interact. energy: -0.446 local terms energy: -61.563178 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -79.130519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.130519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.130519 (E_RNA) where: Base-Base interactions energy: -26.705 where: short stacking energy: -21.545 Base-Backbone interact. energy: -0.020 local terms energy: -52.405475 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -8.453 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: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -94.212013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.212013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.212013 (E_RNA) where: Base-Base interactions energy: -34.215 where: short stacking energy: -25.022 Base-Backbone interact. energy: -0.074 local terms energy: -59.923165 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -11.111 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -5.641 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: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -222.192881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.192881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.192881 (E_RNA) where: Base-Base interactions energy: -147.454 where: short stacking energy: -67.251 Base-Backbone interact. energy: -0.087 local terms energy: -74.651518 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -18.592 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: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -209.216140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.216140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.216140 (E_RNA) where: Base-Base interactions energy: -140.392 where: short stacking energy: -59.397 Base-Backbone interact. energy: -0.109 local terms energy: -68.715064 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -13.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -215.163178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.163178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.163178 (E_RNA) where: Base-Base interactions energy: -146.141 where: short stacking energy: -64.987 Base-Backbone interact. energy: -0.471 local terms energy: -68.552091 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -192.923088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.923088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.923088 (E_RNA) where: Base-Base interactions energy: -128.550 where: short stacking energy: -53.184 Base-Backbone interact. energy: -0.157 local terms energy: -64.216648 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -11.325 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -13.796 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: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -192.842595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.842595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.842595 (E_RNA) where: Base-Base interactions energy: -126.394 where: short stacking energy: -54.694 Base-Backbone interact. energy: -1.118 local terms energy: -65.330553 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -15.194 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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -169.704785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.704785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.704785 (E_RNA) where: Base-Base interactions energy: -104.438 where: short stacking energy: -54.303 Base-Backbone interact. energy: -0.200 local terms energy: -65.066576 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -7.666 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: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -191.107186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.107186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.107186 (E_RNA) where: Base-Base interactions energy: -119.966 where: short stacking energy: -43.864 Base-Backbone interact. energy: -0.077 local terms energy: -71.064172 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -15.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -91.829516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.829516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.829516 (E_RNA) where: Base-Base interactions energy: -28.560 where: short stacking energy: -28.074 Base-Backbone interact. energy: -0.347 local terms energy: -62.922906 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -91.358419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.358419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.358419 (E_RNA) where: Base-Base interactions energy: -39.182 where: short stacking energy: -40.582 Base-Backbone interact. energy: -0.182 local terms energy: -51.994683 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -86.093552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.093552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.093552 (E_RNA) where: Base-Base interactions energy: -37.872 where: short stacking energy: -25.700 Base-Backbone interact. energy: -0.127 local terms energy: -48.095020 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -8.481 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -224.840344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.840344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.840344 (E_RNA) where: Base-Base interactions energy: -153.261 where: short stacking energy: -70.237 Base-Backbone interact. energy: -0.117 local terms energy: -71.462421 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -217.201581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.201581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.201581 (E_RNA) where: Base-Base interactions energy: -141.324 where: short stacking energy: -61.270 Base-Backbone interact. energy: -0.084 local terms energy: -75.794057 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -10.675 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: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -200.936680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.936680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.936680 (E_RNA) where: Base-Base interactions energy: -130.793 where: short stacking energy: -54.930 Base-Backbone interact. energy: -0.681 local terms energy: -69.462485 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -192.066420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.066420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.066420 (E_RNA) where: Base-Base interactions energy: -128.226 where: short stacking energy: -47.919 Base-Backbone interact. energy: -0.155 local terms energy: -63.685448 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -9.707 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: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -203.462496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.462496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.462496 (E_RNA) where: Base-Base interactions energy: -140.378 where: short stacking energy: -59.075 Base-Backbone interact. energy: -0.340 local terms energy: -62.744227 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -172.066117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.066117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.066117 (E_RNA) where: Base-Base interactions energy: -120.073 where: short stacking energy: -48.461 Base-Backbone interact. energy: -0.242 local terms energy: -51.750404 where: bonds (distance) C4'-P energy: -9.430 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -180.050184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.050184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.050184 (E_RNA) where: Base-Base interactions energy: -113.478 where: short stacking energy: -48.762 Base-Backbone interact. energy: -0.090 local terms energy: -66.482226 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -103.719998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.719998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.719998 (E_RNA) where: Base-Base interactions energy: -44.549 where: short stacking energy: -44.549 Base-Backbone interact. energy: -0.086 local terms energy: -59.084250 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -6.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -81.722017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.722017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.722017 (E_RNA) where: Base-Base interactions energy: -35.421 where: short stacking energy: -34.212 Base-Backbone interact. energy: -0.209 local terms energy: -46.091935 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -9.307 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: -7.832 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: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -82.442755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.442755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.442755 (E_RNA) where: Base-Base interactions energy: -28.051 where: short stacking energy: -28.051 Base-Backbone interact. energy: -0.031 local terms energy: -54.360886 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -2.785 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: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -231.604128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.604128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.604128 (E_RNA) where: Base-Base interactions energy: -158.373 where: short stacking energy: -71.028 Base-Backbone interact. energy: -0.003 local terms energy: -73.228239 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -19.590 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: 333 Temperature: 0.950000 Total energy: -219.981804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.981804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.981804 (E_RNA) where: Base-Base interactions energy: -142.902 where: short stacking energy: -60.723 Base-Backbone interact. energy: -0.098 local terms energy: -76.982445 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -216.413639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.413639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.413639 (E_RNA) where: Base-Base interactions energy: -135.171 where: short stacking energy: -65.620 Base-Backbone interact. energy: -0.504 local terms energy: -80.738220 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -180.540061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.540061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.540061 (E_RNA) where: Base-Base interactions energy: -108.629 where: short stacking energy: -64.223 Base-Backbone interact. energy: -0.038 local terms energy: -71.872988 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -193.206200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.206200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.206200 (E_RNA) where: Base-Base interactions energy: -131.118 where: short stacking energy: -51.952 Base-Backbone interact. energy: 1.179 local terms energy: -63.267696 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -11.121 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -183.824852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.824852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.824852 (E_RNA) where: Base-Base interactions energy: -120.324 where: short stacking energy: -47.788 Base-Backbone interact. energy: -0.021 local terms energy: -63.479170 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -11.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -177.393731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.393731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.393731 (E_RNA) where: Base-Base interactions energy: -114.724 where: short stacking energy: -47.621 Base-Backbone interact. energy: -0.099 local terms energy: -62.571103 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -8.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -92.104250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.104250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.104250 (E_RNA) where: Base-Base interactions energy: -38.536 where: short stacking energy: -38.536 Base-Backbone interact. energy: -0.114 local terms energy: -53.454128 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -10.386 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -5.868 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: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -90.613157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.613157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.613157 (E_RNA) where: Base-Base interactions energy: -36.324 where: short stacking energy: -36.324 Base-Backbone interact. energy: -0.141 local terms energy: -54.148873 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -91.862826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.862826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.862826 (E_RNA) where: Base-Base interactions energy: -38.887 where: short stacking energy: -38.887 Base-Backbone interact. energy: -0.738 local terms energy: -52.237469 where: bonds (distance) C4'-P energy: -7.002 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -12.367 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: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -233.804860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.804860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.804860 (E_RNA) where: Base-Base interactions energy: -161.445 where: short stacking energy: -71.349 Base-Backbone interact. energy: -0.051 local terms energy: -72.309792 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -18.095 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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -229.430148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.430148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.430148 (E_RNA) where: Base-Base interactions energy: -156.236 where: short stacking energy: -63.850 Base-Backbone interact. energy: -0.208 local terms energy: -72.986216 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -197.736454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.736454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.736454 (E_RNA) where: Base-Base interactions energy: -125.338 where: short stacking energy: -56.282 Base-Backbone interact. energy: 1.054 local terms energy: -73.452586 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -13.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -185.396127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.396127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.396127 (E_RNA) where: Base-Base interactions energy: -113.881 where: short stacking energy: -57.081 Base-Backbone interact. energy: 1.840 local terms energy: -73.354634 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -12.846 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: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -211.202420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.202420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.202420 (E_RNA) where: Base-Base interactions energy: -146.637 where: short stacking energy: -58.005 Base-Backbone interact. energy: -0.013 local terms energy: -64.551708 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -3.958 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -200.460974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.460974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.460974 (E_RNA) where: Base-Base interactions energy: -130.926 where: short stacking energy: -55.192 Base-Backbone interact. energy: 0.304 local terms energy: -69.838485 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -4.877 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: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -171.905566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.905566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.905566 (E_RNA) where: Base-Base interactions energy: -107.141 where: short stacking energy: -52.101 Base-Backbone interact. energy: -0.483 local terms energy: -64.281181 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -14.894 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: 334 Temperature: 1.250000 Total energy: -93.617805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.617805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.617805 (E_RNA) where: Base-Base interactions energy: -38.504 where: short stacking energy: -38.504 Base-Backbone interact. energy: 1.967 local terms energy: -57.081138 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -94.786352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.786352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.786352 (E_RNA) where: Base-Base interactions energy: -39.297 where: short stacking energy: -22.423 Base-Backbone interact. energy: 0.770 local terms energy: -56.259513 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -5.083 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: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -90.592604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.592604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.592604 (E_RNA) where: Base-Base interactions energy: -39.151 where: short stacking energy: -16.622 Base-Backbone interact. energy: -0.103 local terms energy: -51.339211 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -10.025 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -12.025 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: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -234.991155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.991155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.991155 (E_RNA) where: Base-Base interactions energy: -156.967 where: short stacking energy: -73.650 Base-Backbone interact. energy: -0.099 local terms energy: -77.925164 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -219.089454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.089454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.089454 (E_RNA) where: Base-Base interactions energy: -146.802 where: short stacking energy: -64.749 Base-Backbone interact. energy: -0.004 local terms energy: -72.283313 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -222.150072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.150072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.150072 (E_RNA) where: Base-Base interactions energy: -151.298 where: short stacking energy: -71.525 Base-Backbone interact. energy: -0.091 local terms energy: -70.761635 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -200.800419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.800419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.800419 (E_RNA) where: Base-Base interactions energy: -123.614 where: short stacking energy: -50.328 Base-Backbone interact. energy: -0.062 local terms energy: -77.124761 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -183.029185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.029185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.029185 (E_RNA) where: Base-Base interactions energy: -110.072 where: short stacking energy: -59.590 Base-Backbone interact. energy: -0.458 local terms energy: -72.498798 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -15.100 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: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -170.215544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.215544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.215544 (E_RNA) where: Base-Base interactions energy: -110.162 where: short stacking energy: -57.198 Base-Backbone interact. energy: -0.272 local terms energy: -59.781163 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -10.648 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -189.797903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.797903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.797903 (E_RNA) where: Base-Base interactions energy: -130.492 where: short stacking energy: -55.615 Base-Backbone interact. energy: -0.198 local terms energy: -59.107085 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: 0.388 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -137.728177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.728177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.728177 (E_RNA) where: Base-Base interactions energy: -84.042 where: short stacking energy: -41.978 Base-Backbone interact. energy: -0.728 local terms energy: -52.958559 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -4.867 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -82.222026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.222026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.222026 (E_RNA) where: Base-Base interactions energy: -26.481 where: short stacking energy: -26.481 Base-Backbone interact. energy: -0.005 local terms energy: -55.735518 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -10.566 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -83.530903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.530903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.530903 (E_RNA) where: Base-Base interactions energy: -40.740 where: short stacking energy: -39.600 Base-Backbone interact. energy: -0.410 local terms energy: -42.381425 where: bonds (distance) C4'-P energy: -5.325 bonds (distance) P-C4' energy: -6.373 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -11.978 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: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -235.393920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.393920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.393920 (E_RNA) where: Base-Base interactions energy: -154.485 where: short stacking energy: -74.414 Base-Backbone interact. energy: -0.047 local terms energy: -80.861784 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -223.441767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.441767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.441767 (E_RNA) where: Base-Base interactions energy: -152.303 where: short stacking energy: -70.665 Base-Backbone interact. energy: -0.019 local terms energy: -71.118916 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -18.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -226.741499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.741499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.741499 (E_RNA) where: Base-Base interactions energy: -152.171 where: short stacking energy: -64.567 Base-Backbone interact. energy: -0.827 local terms energy: -73.743377 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -188.024948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.024948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.024948 (E_RNA) where: Base-Base interactions energy: -117.093 where: short stacking energy: -50.263 Base-Backbone interact. energy: -0.021 local terms energy: -70.911271 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -12.551 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: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -202.760425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.760425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.760425 (E_RNA) where: Base-Base interactions energy: -142.098 where: short stacking energy: -58.179 Base-Backbone interact. energy: -0.107 local terms energy: -60.555796 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -9.168 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -14.068 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: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -162.468414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.468414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.468414 (E_RNA) where: Base-Base interactions energy: -92.799 where: short stacking energy: -48.887 Base-Backbone interact. energy: -0.117 local terms energy: -69.552302 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -179.259521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.259521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.259521 (E_RNA) where: Base-Base interactions energy: -115.497 where: short stacking energy: -55.146 Base-Backbone interact. energy: -0.681 local terms energy: -63.082048 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -132.433301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.433301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.433301 (E_RNA) where: Base-Base interactions energy: -79.852 where: short stacking energy: -41.781 Base-Backbone interact. energy: -0.068 local terms energy: -52.512804 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -3.301 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -84.850711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.850711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.850711 (E_RNA) where: Base-Base interactions energy: -33.534 where: short stacking energy: -30.310 Base-Backbone interact. energy: -0.159 local terms energy: -51.157815 where: bonds (distance) C4'-P energy: -10.536 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -86.709404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.709404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.709404 (E_RNA) where: Base-Base interactions energy: -33.880 where: short stacking energy: -21.452 Base-Backbone interact. energy: -0.039 local terms energy: -52.790132 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -1.048 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -224.959668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.959668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.959668 (E_RNA) where: Base-Base interactions energy: -148.641 where: short stacking energy: -65.817 Base-Backbone interact. energy: -0.037 local terms energy: -76.281663 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -221.186208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.186208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.186208 (E_RNA) where: Base-Base interactions energy: -151.779 where: short stacking energy: -67.063 Base-Backbone interact. energy: -0.632 local terms energy: -68.774611 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -5.122 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: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -210.153217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.153217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.153217 (E_RNA) where: Base-Base interactions energy: -141.892 where: short stacking energy: -62.702 Base-Backbone interact. energy: -0.564 local terms energy: -67.697272 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -194.327834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.327834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.327834 (E_RNA) where: Base-Base interactions energy: -136.682 where: short stacking energy: -54.672 Base-Backbone interact. energy: -0.006 local terms energy: -57.639949 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -2.438 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -187.205826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.205826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.205826 (E_RNA) where: Base-Base interactions energy: -118.979 where: short stacking energy: -46.125 Base-Backbone interact. energy: -0.002 local terms energy: -68.224593 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -179.176733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.176733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.176733 (E_RNA) where: Base-Base interactions energy: -121.419 where: short stacking energy: -49.042 Base-Backbone interact. energy: 0.419 local terms energy: -58.175869 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -9.708 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -7.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -160.334221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.334221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.334221 (E_RNA) where: Base-Base interactions energy: -98.200 where: short stacking energy: -52.967 Base-Backbone interact. energy: -0.072 local terms energy: -62.061820 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -126.835872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.835872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.835872 (E_RNA) where: Base-Base interactions energy: -75.517 where: short stacking energy: -40.867 Base-Backbone interact. energy: -0.180 local terms energy: -51.138736 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: 2.124 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: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -81.060699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.060699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.060699 (E_RNA) where: Base-Base interactions energy: -31.789 where: short stacking energy: -27.138 Base-Backbone interact. energy: -0.142 local terms energy: -49.129287 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -6.507 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: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -77.374526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.374526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.374526 (E_RNA) where: Base-Base interactions energy: -24.394 where: short stacking energy: -24.394 Base-Backbone interact. energy: -1.102 local terms energy: -51.878208 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -229.977526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.977526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.977526 (E_RNA) where: Base-Base interactions energy: -153.915 where: short stacking energy: -68.723 Base-Backbone interact. energy: -0.014 local terms energy: -76.048420 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -227.826144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.826144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.826144 (E_RNA) where: Base-Base interactions energy: -162.907 where: short stacking energy: -69.471 Base-Backbone interact. energy: -0.254 local terms energy: -64.665500 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -16.105 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: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -217.909962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.909962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.909962 (E_RNA) where: Base-Base interactions energy: -153.428 where: short stacking energy: -73.260 Base-Backbone interact. energy: -0.009 local terms energy: -64.472866 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -3.236 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -191.684105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.684105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.684105 (E_RNA) where: Base-Base interactions energy: -123.529 where: short stacking energy: -53.258 Base-Backbone interact. energy: -0.047 local terms energy: -68.108298 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -185.279484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.279484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.279484 (E_RNA) where: Base-Base interactions energy: -114.560 where: short stacking energy: -53.326 Base-Backbone interact. energy: -0.031 local terms energy: -70.688324 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -191.734468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.734468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.734468 (E_RNA) where: Base-Base interactions energy: -124.546 where: short stacking energy: -51.082 Base-Backbone interact. energy: -0.030 local terms energy: -67.158038 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -160.391235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.391235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.391235 (E_RNA) where: Base-Base interactions energy: -103.551 where: short stacking energy: -43.064 Base-Backbone interact. energy: -0.785 local terms energy: -56.054813 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -90.867737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.867737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.867737 (E_RNA) where: Base-Base interactions energy: -36.982 where: short stacking energy: -27.113 Base-Backbone interact. energy: -0.113 local terms energy: -53.773089 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -10.453 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -94.329372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.329372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.329372 (E_RNA) where: Base-Base interactions energy: -47.731 where: short stacking energy: -40.006 Base-Backbone interact. energy: -0.071 local terms energy: -46.526756 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -1.381 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -76.269144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.269144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.269144 (E_RNA) where: Base-Base interactions energy: -20.999 where: short stacking energy: -20.999 Base-Backbone interact. energy: -0.041 local terms energy: -55.229438 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -225.917119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.917119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.917119 (E_RNA) where: Base-Base interactions energy: -144.204 where: short stacking energy: -67.804 Base-Backbone interact. energy: -0.018 local terms energy: -81.695817 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -232.390263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.390263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.390263 (E_RNA) where: Base-Base interactions energy: -155.251 where: short stacking energy: -70.063 Base-Backbone interact. energy: -0.460 local terms energy: -76.679517 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -19.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -220.333770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.333770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.333770 (E_RNA) where: Base-Base interactions energy: -151.539 where: short stacking energy: -70.899 Base-Backbone interact. energy: -0.469 local terms energy: -68.325762 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -204.419539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.419539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.419539 (E_RNA) where: Base-Base interactions energy: -138.443 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.063 local terms energy: -65.912845 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -12.988 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: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -194.243338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.243338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.243338 (E_RNA) where: Base-Base interactions energy: -130.450 where: short stacking energy: -51.637 Base-Backbone interact. energy: -0.493 local terms energy: -63.299431 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -4.769 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: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -196.564471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.564471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.564471 (E_RNA) where: Base-Base interactions energy: -130.089 where: short stacking energy: -60.096 Base-Backbone interact. energy: -0.543 local terms energy: -65.932567 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -9.567 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -150.138281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.138281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.138281 (E_RNA) where: Base-Base interactions energy: -93.213 where: short stacking energy: -42.605 Base-Backbone interact. energy: -0.505 local terms energy: -56.420805 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -3.038 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: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -85.861202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.861202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.861202 (E_RNA) where: Base-Base interactions energy: -36.128 where: short stacking energy: -36.121 Base-Backbone interact. energy: 0.762 local terms energy: -50.495248 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -2.466 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -81.285669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.285669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.285669 (E_RNA) where: Base-Base interactions energy: -43.114 where: short stacking energy: -25.675 Base-Backbone interact. energy: 0.685 local terms energy: -38.856810 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -5.296 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: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -89.515063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.515063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.515063 (E_RNA) where: Base-Base interactions energy: -35.408 where: short stacking energy: -33.863 Base-Backbone interact. energy: -0.000 local terms energy: -54.106764 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -7.354 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: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -237.694322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.694322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.694322 (E_RNA) where: Base-Base interactions energy: -161.378 where: short stacking energy: -73.006 Base-Backbone interact. energy: -1.157 local terms energy: -75.159367 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -20.091 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: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -218.112695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.112695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.112695 (E_RNA) where: Base-Base interactions energy: -148.540 where: short stacking energy: -63.978 Base-Backbone interact. energy: -0.010 local terms energy: -69.563546 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -16.073 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: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -216.169681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.169681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.169681 (E_RNA) where: Base-Base interactions energy: -146.963 where: short stacking energy: -64.052 Base-Backbone interact. energy: -0.316 local terms energy: -68.891400 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -204.051849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.051849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.051849 (E_RNA) where: Base-Base interactions energy: -132.411 where: short stacking energy: -55.967 Base-Backbone interact. energy: -0.104 local terms energy: -71.536533 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -8.937 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: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -204.139869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.139869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.139869 (E_RNA) where: Base-Base interactions energy: -131.646 where: short stacking energy: -56.905 Base-Backbone interact. energy: 0.020 local terms energy: -72.513982 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -12.093 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: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -200.152347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.152347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.152347 (E_RNA) where: Base-Base interactions energy: -134.010 where: short stacking energy: -62.354 Base-Backbone interact. energy: -0.751 local terms energy: -65.390910 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -10.923 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -156.868574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.868574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.868574 (E_RNA) where: Base-Base interactions energy: -103.372 where: short stacking energy: -50.017 Base-Backbone interact. energy: -0.113 local terms energy: -53.383402 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -81.460999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.460999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.460999 (E_RNA) where: Base-Base interactions energy: -28.227 where: short stacking energy: -24.262 Base-Backbone interact. energy: 1.232 local terms energy: -54.466077 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -84.986318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.986318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.986318 (E_RNA) where: Base-Base interactions energy: -28.468 where: short stacking energy: -28.239 Base-Backbone interact. energy: -0.256 local terms energy: -56.262108 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -84.696499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.696499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.696499 (E_RNA) where: Base-Base interactions energy: -26.808 where: short stacking energy: -25.253 Base-Backbone interact. energy: -0.377 local terms energy: -57.511886 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -4.648 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -231.021627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.021627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.021627 (E_RNA) where: Base-Base interactions energy: -160.054 where: short stacking energy: -68.510 Base-Backbone interact. energy: -0.218 local terms energy: -70.749034 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -15.272 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: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -216.325801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.325801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.325801 (E_RNA) where: Base-Base interactions energy: -146.025 where: short stacking energy: -60.344 Base-Backbone interact. energy: -0.071 local terms energy: -70.229946 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -207.896319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.896319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.896319 (E_RNA) where: Base-Base interactions energy: -141.946 where: short stacking energy: -57.195 Base-Backbone interact. energy: -0.334 local terms energy: -65.615963 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -3.551 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -193.291928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.291928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.291928 (E_RNA) where: Base-Base interactions energy: -133.262 where: short stacking energy: -50.844 Base-Backbone interact. energy: -0.416 local terms energy: -59.613809 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -6.962 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: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -181.592973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.592973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.592973 (E_RNA) where: Base-Base interactions energy: -123.326 where: short stacking energy: -48.676 Base-Backbone interact. energy: -0.060 local terms energy: -58.207269 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -11.692 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: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -199.631444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.631444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.631444 (E_RNA) where: Base-Base interactions energy: -127.746 where: short stacking energy: -55.871 Base-Backbone interact. energy: -0.108 local terms energy: -71.776660 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -3.786 tors. eta vs tors. theta energy: -18.012 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: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -170.757766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.757766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.757766 (E_RNA) where: Base-Base interactions energy: -107.912 where: short stacking energy: -51.851 Base-Backbone interact. energy: -0.021 local terms energy: -62.824675 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -5.134 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: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -91.966278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.966278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.966278 (E_RNA) where: Base-Base interactions energy: -22.742 where: short stacking energy: -20.839 Base-Backbone interact. energy: -0.174 local terms energy: -69.049550 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -4.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -83.344696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.344696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.344696 (E_RNA) where: Base-Base interactions energy: -33.508 where: short stacking energy: -26.146 Base-Backbone interact. energy: -0.036 local terms energy: -49.800450 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -9.073 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -83.201271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.201271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.201271 (E_RNA) where: Base-Base interactions energy: -34.829 where: short stacking energy: -19.742 Base-Backbone interact. energy: -0.482 local terms energy: -47.890989 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -9.197 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -222.364972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.364972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.364972 (E_RNA) where: Base-Base interactions energy: -151.766 where: short stacking energy: -67.704 Base-Backbone interact. energy: -0.064 local terms energy: -70.535044 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -230.438229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.438229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.438229 (E_RNA) where: Base-Base interactions energy: -156.364 where: short stacking energy: -64.364 Base-Backbone interact. energy: -0.032 local terms energy: -74.042029 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -17.857 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: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -206.143492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.143492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.143492 (E_RNA) where: Base-Base interactions energy: -134.790 where: short stacking energy: -56.109 Base-Backbone interact. energy: -0.008 local terms energy: -71.345310 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -13.737 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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -202.983562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.983562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.983562 (E_RNA) where: Base-Base interactions energy: -140.594 where: short stacking energy: -58.969 Base-Backbone interact. energy: -0.232 local terms energy: -62.158314 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -10.018 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: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -192.879034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.879034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.879034 (E_RNA) where: Base-Base interactions energy: -129.919 where: short stacking energy: -57.463 Base-Backbone interact. energy: -0.039 local terms energy: -62.920969 where: bonds (distance) C4'-P energy: -8.516 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -5.755 tors. eta vs tors. theta energy: -18.313 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: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -183.028610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.028610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.028610 (E_RNA) where: Base-Base interactions energy: -124.917 where: short stacking energy: -58.136 Base-Backbone interact. energy: -0.040 local terms energy: -58.071196 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -1.625 tors. eta vs tors. theta energy: -13.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -181.109259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.109259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.109259 (E_RNA) where: Base-Base interactions energy: -120.656 where: short stacking energy: -55.283 Base-Backbone interact. energy: -0.064 local terms energy: -60.389196 where: bonds (distance) C4'-P energy: -10.316 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -13.137 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: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -113.642612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.642612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.642612 (E_RNA) where: Base-Base interactions energy: -50.090 where: short stacking energy: -40.875 Base-Backbone interact. energy: -0.381 local terms energy: -63.171966 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -10.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -93.250285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.250285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.250285 (E_RNA) where: Base-Base interactions energy: -43.638 where: short stacking energy: -32.631 Base-Backbone interact. energy: 2.714 local terms energy: -52.326399 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -9.826 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -75.560518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.560518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.560518 (E_RNA) where: Base-Base interactions energy: -34.837 where: short stacking energy: -34.837 Base-Backbone interact. energy: -0.371 local terms energy: -40.351987 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -6.689 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -233.369839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.369839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.369839 (E_RNA) where: Base-Base interactions energy: -154.179 where: short stacking energy: -74.189 Base-Backbone interact. energy: -0.030 local terms energy: -79.160921 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -216.041212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.041212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.041212 (E_RNA) where: Base-Base interactions energy: -142.466 where: short stacking energy: -58.797 Base-Backbone interact. energy: -0.411 local terms energy: -73.165066 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -7.102 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: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -223.084266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.084266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.084266 (E_RNA) where: Base-Base interactions energy: -148.042 where: short stacking energy: -63.688 Base-Backbone interact. energy: -2.044 local terms energy: -72.998261 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -15.696 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: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -199.719975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.719975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.719975 (E_RNA) where: Base-Base interactions energy: -128.614 where: short stacking energy: -46.648 Base-Backbone interact. energy: -0.536 local terms energy: -70.570036 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -10.129 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: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -186.258562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.258562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.258562 (E_RNA) where: Base-Base interactions energy: -117.364 where: short stacking energy: -54.199 Base-Backbone interact. energy: -0.031 local terms energy: -68.864102 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -16.123 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: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -185.772612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.772612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.772612 (E_RNA) where: Base-Base interactions energy: -116.304 where: short stacking energy: -54.985 Base-Backbone interact. energy: -0.089 local terms energy: -69.379631 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -15.124 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: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -179.583718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.583718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.583718 (E_RNA) where: Base-Base interactions energy: -119.223 where: short stacking energy: -52.682 Base-Backbone interact. energy: -0.322 local terms energy: -60.038565 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -10.682 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -111.378200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.378200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.378200 (E_RNA) where: Base-Base interactions energy: -47.079 where: short stacking energy: -41.140 Base-Backbone interact. energy: 0.300 local terms energy: -64.599156 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -91.166113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.166113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.166113 (E_RNA) where: Base-Base interactions energy: -40.730 where: short stacking energy: -20.206 Base-Backbone interact. energy: -0.181 local terms energy: -50.254945 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: 0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -91.264963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.264963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.264963 (E_RNA) where: Base-Base interactions energy: -42.564 where: short stacking energy: -33.462 Base-Backbone interact. energy: -1.045 local terms energy: -47.655931 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -7.513 flat angles P-C4'-P energy: -9.211 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -224.721805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.721805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.721805 (E_RNA) where: Base-Base interactions energy: -156.732 where: short stacking energy: -69.564 Base-Backbone interact. energy: -0.014 local terms energy: -67.975476 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -16.457 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: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -227.463308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.463308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.463308 (E_RNA) where: Base-Base interactions energy: -153.037 where: short stacking energy: -74.450 Base-Backbone interact. energy: -0.049 local terms energy: -74.377479 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -218.035251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.035251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.035251 (E_RNA) where: Base-Base interactions energy: -147.775 where: short stacking energy: -62.164 Base-Backbone interact. energy: -0.712 local terms energy: -69.548047 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -1.272 tors. eta vs tors. theta energy: -17.796 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: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -197.469729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.469729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.469729 (E_RNA) where: Base-Base interactions energy: -131.683 where: short stacking energy: -57.452 Base-Backbone interact. energy: -0.102 local terms energy: -65.684743 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -204.203922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.203922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.203922 (E_RNA) where: Base-Base interactions energy: -135.877 where: short stacking energy: -60.495 Base-Backbone interact. energy: -0.308 local terms energy: -68.018989 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -181.160571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.160571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.160571 (E_RNA) where: Base-Base interactions energy: -113.414 where: short stacking energy: -50.972 Base-Backbone interact. energy: 0.783 local terms energy: -68.529817 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -10.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -171.201734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.201734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.201734 (E_RNA) where: Base-Base interactions energy: -116.355 where: short stacking energy: -40.681 Base-Backbone interact. energy: -0.650 local terms energy: -54.197604 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -10.304 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -93.938955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.938955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.938955 (E_RNA) where: Base-Base interactions energy: -41.251 where: short stacking energy: -41.251 Base-Backbone interact. energy: -1.107 local terms energy: -51.580929 where: bonds (distance) C4'-P energy: -7.966 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -93.631798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.631798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.631798 (E_RNA) where: Base-Base interactions energy: -37.948 where: short stacking energy: -37.948 Base-Backbone interact. energy: -0.081 local terms energy: -55.603027 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -10.621 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -80.769784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.769784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.769784 (E_RNA) where: Base-Base interactions energy: -28.451 where: short stacking energy: -26.555 Base-Backbone interact. energy: -0.078 local terms energy: -52.241123 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -7.829 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: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -221.062046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.062046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.062046 (E_RNA) where: Base-Base interactions energy: -150.035 where: short stacking energy: -63.634 Base-Backbone interact. energy: -0.892 local terms energy: -70.135384 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -12.583 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -224.810858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.810858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.810858 (E_RNA) where: Base-Base interactions energy: -158.903 where: short stacking energy: -65.564 Base-Backbone interact. energy: -0.739 local terms energy: -65.169714 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -13.107 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: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -206.497526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.497526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.497526 (E_RNA) where: Base-Base interactions energy: -131.719 where: short stacking energy: -53.210 Base-Backbone interact. energy: 0.430 local terms energy: -75.208660 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -204.287518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.287518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.287518 (E_RNA) where: Base-Base interactions energy: -132.176 where: short stacking energy: -58.222 Base-Backbone interact. energy: -0.000 local terms energy: -72.110933 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -188.703310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.703310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.703310 (E_RNA) where: Base-Base interactions energy: -117.832 where: short stacking energy: -52.771 Base-Backbone interact. energy: -0.801 local terms energy: -70.069878 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -11.196 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: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -200.509356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.509356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.509356 (E_RNA) where: Base-Base interactions energy: -139.527 where: short stacking energy: -61.804 Base-Backbone interact. energy: 1.483 local terms energy: -62.465752 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -1.737 tors. eta vs tors. theta energy: -12.605 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: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -166.658885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.658885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.658885 (E_RNA) where: Base-Base interactions energy: -103.890 where: short stacking energy: -50.470 Base-Backbone interact. energy: -0.017 local terms energy: -62.751577 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -3.772 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -100.431032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.431032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.431032 (E_RNA) where: Base-Base interactions energy: -41.062 where: short stacking energy: -37.576 Base-Backbone interact. energy: 1.377 local terms energy: -60.746136 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -82.973690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.973690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.973690 (E_RNA) where: Base-Base interactions energy: -33.618 where: short stacking energy: -32.719 Base-Backbone interact. energy: -0.160 local terms energy: -49.196439 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -4.968 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: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -84.959120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.959120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.959120 (E_RNA) where: Base-Base interactions energy: -28.702 where: short stacking energy: -24.859 Base-Backbone interact. energy: -0.227 local terms energy: -56.029967 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -230.311363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.311363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.311363 (E_RNA) where: Base-Base interactions energy: -157.031 where: short stacking energy: -68.818 Base-Backbone interact. energy: -0.127 local terms energy: -73.153264 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -4.433 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -221.041287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.041287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.041287 (E_RNA) where: Base-Base interactions energy: -154.963 where: short stacking energy: -64.741 Base-Backbone interact. energy: -0.107 local terms energy: -65.970451 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -15.209 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -203.732709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.732709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.732709 (E_RNA) where: Base-Base interactions energy: -125.948 where: short stacking energy: -53.705 Base-Backbone interact. energy: -0.101 local terms energy: -77.683298 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -16.883 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -199.933020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.933020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.933020 (E_RNA) where: Base-Base interactions energy: -127.290 where: short stacking energy: -60.055 Base-Backbone interact. energy: -0.046 local terms energy: -72.596712 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -191.347755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.347755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.347755 (E_RNA) where: Base-Base interactions energy: -141.640 where: short stacking energy: -56.583 Base-Backbone interact. energy: -0.690 local terms energy: -49.017398 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -10.157 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -174.728870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.728870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.728870 (E_RNA) where: Base-Base interactions energy: -113.299 where: short stacking energy: -46.060 Base-Backbone interact. energy: -0.010 local terms energy: -61.419176 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -8.950 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: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -162.372944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.372944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.372944 (E_RNA) where: Base-Base interactions energy: -109.131 where: short stacking energy: -36.788 Base-Backbone interact. energy: -0.050 local terms energy: -53.192243 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -9.483 flat angles C4'-P-C4' energy: -10.028 flat angles P-C4'-P energy: -10.180 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: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -86.043445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.043445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.043445 (E_RNA) where: Base-Base interactions energy: -31.258 where: short stacking energy: -30.282 Base-Backbone interact. energy: -0.391 local terms energy: -54.394421 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -11.495 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: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -91.424578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.424578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.424578 (E_RNA) where: Base-Base interactions energy: -34.453 where: short stacking energy: -29.938 Base-Backbone interact. energy: -2.068 local terms energy: -54.903540 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -93.136415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.136415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.136415 (E_RNA) where: Base-Base interactions energy: -36.342 where: short stacking energy: -30.427 Base-Backbone interact. energy: 0.068 local terms energy: -56.862018 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -9.634 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: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -224.403204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.403204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.403204 (E_RNA) where: Base-Base interactions energy: -148.404 where: short stacking energy: -61.872 Base-Backbone interact. energy: -0.520 local terms energy: -75.479580 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -224.185791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.185791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.185791 (E_RNA) where: Base-Base interactions energy: -148.997 where: short stacking energy: -65.440 Base-Backbone interact. energy: -0.848 local terms energy: -74.340498 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -201.853268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.853268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.853268 (E_RNA) where: Base-Base interactions energy: -129.566 where: short stacking energy: -60.671 Base-Backbone interact. energy: -0.212 local terms energy: -72.074883 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -11.369 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: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -176.554326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.554326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.554326 (E_RNA) where: Base-Base interactions energy: -114.215 where: short stacking energy: -57.092 Base-Backbone interact. energy: -0.044 local terms energy: -62.295299 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -11.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -190.661056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.661056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.661056 (E_RNA) where: Base-Base interactions energy: -115.259 where: short stacking energy: -50.083 Base-Backbone interact. energy: 0.982 local terms energy: -76.384137 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -178.306791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.306791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.306791 (E_RNA) where: Base-Base interactions energy: -115.582 where: short stacking energy: -50.073 Base-Backbone interact. energy: 0.419 local terms energy: -63.143723 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -174.292467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.292467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.292467 (E_RNA) where: Base-Base interactions energy: -118.911 where: short stacking energy: -44.581 Base-Backbone interact. energy: -0.096 local terms energy: -55.285661 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -8.117 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -9.342 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: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -88.331033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.331033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.331033 (E_RNA) where: Base-Base interactions energy: -33.517 where: short stacking energy: -29.970 Base-Backbone interact. energy: -0.132 local terms energy: -54.681816 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -79.850504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.850504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.850504 (E_RNA) where: Base-Base interactions energy: -28.530 where: short stacking energy: -20.158 Base-Backbone interact. energy: -0.230 local terms energy: -51.090546 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -10.425 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -74.859304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.859304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.859304 (E_RNA) where: Base-Base interactions energy: -22.948 where: short stacking energy: -22.908 Base-Backbone interact. energy: -0.395 local terms energy: -51.516932 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -3.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -227.392488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.392488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.392488 (E_RNA) where: Base-Base interactions energy: -155.377 where: short stacking energy: -70.637 Base-Backbone interact. energy: -0.002 local terms energy: -72.013187 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -7.824 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: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -219.856817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.856817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.856817 (E_RNA) where: Base-Base interactions energy: -152.118 where: short stacking energy: -65.410 Base-Backbone interact. energy: -0.019 local terms energy: -67.719994 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -16.498 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: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -207.275881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.275881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.275881 (E_RNA) where: Base-Base interactions energy: -143.448 where: short stacking energy: -59.238 Base-Backbone interact. energy: -0.589 local terms energy: -63.238809 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -10.982 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: -15.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -188.866619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.866619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.866619 (E_RNA) where: Base-Base interactions energy: -122.574 where: short stacking energy: -46.996 Base-Backbone interact. energy: -0.150 local terms energy: -66.143146 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -184.809022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.809022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.809022 (E_RNA) where: Base-Base interactions energy: -123.470 where: short stacking energy: -51.638 Base-Backbone interact. energy: -0.490 local terms energy: -60.848297 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -8.624 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: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -184.039243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.039243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.039243 (E_RNA) where: Base-Base interactions energy: -109.910 where: short stacking energy: -58.461 Base-Backbone interact. energy: -0.108 local terms energy: -74.021196 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -181.913454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.913454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.913454 (E_RNA) where: Base-Base interactions energy: -115.025 where: short stacking energy: -48.403 Base-Backbone interact. energy: -1.174 local terms energy: -65.714440 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -12.460 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: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -82.134914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.134914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.134914 (E_RNA) where: Base-Base interactions energy: -36.421 where: short stacking energy: -27.883 Base-Backbone interact. energy: -0.324 local terms energy: -45.389710 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -4.343 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: 0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -95.443377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.443377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.443377 (E_RNA) where: Base-Base interactions energy: -45.566 where: short stacking energy: -42.230 Base-Backbone interact. energy: -0.397 local terms energy: -49.480054 where: bonds (distance) C4'-P energy: -10.141 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -11.210 flat angles P-C4'-P energy: -4.893 tors. eta vs tors. theta energy: -8.870 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -96.074418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.074418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.074418 (E_RNA) where: Base-Base interactions energy: -46.082 where: short stacking energy: -23.673 Base-Backbone interact. energy: -0.187 local terms energy: -49.805248 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -3.807 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: 349 Temperature: 0.900000 Total energy: -226.863723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.863723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.863723 (E_RNA) where: Base-Base interactions energy: -154.686 where: short stacking energy: -66.552 Base-Backbone interact. energy: -0.361 local terms energy: -71.816826 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -8.153 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: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -222.974181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.974181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.974181 (E_RNA) where: Base-Base interactions energy: -155.784 where: short stacking energy: -73.417 Base-Backbone interact. energy: -0.109 local terms energy: -67.081391 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -2.785 tors. eta vs tors. theta energy: -16.167 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: 349 Temperature: 1.000000 Total energy: -205.928349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.928349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.928349 (E_RNA) where: Base-Base interactions energy: -141.713 where: short stacking energy: -61.716 Base-Backbone interact. energy: 0.345 local terms energy: -64.560818 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -13.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -197.336321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.336321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.336321 (E_RNA) where: Base-Base interactions energy: -127.682 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.008 local terms energy: -69.646190 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -9.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -193.222773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.222773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.222773 (E_RNA) where: Base-Base interactions energy: -120.553 where: short stacking energy: -55.894 Base-Backbone interact. energy: -0.015 local terms energy: -72.654016 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -180.537109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.537109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.537109 (E_RNA) where: Base-Base interactions energy: -119.071 where: short stacking energy: -50.337 Base-Backbone interact. energy: -0.444 local terms energy: -61.021909 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -11.693 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -174.058697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.058697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.058697 (E_RNA) where: Base-Base interactions energy: -114.630 where: short stacking energy: -61.368 Base-Backbone interact. energy: -0.018 local terms energy: -59.410737 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -11.315 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -102.968255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.968255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.968255 (E_RNA) where: Base-Base interactions energy: -40.986 where: short stacking energy: -41.486 Base-Backbone interact. energy: -0.069 local terms energy: -61.912684 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -95.770695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.770695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.770695 (E_RNA) where: Base-Base interactions energy: -31.297 where: short stacking energy: -31.297 Base-Backbone interact. energy: 0.108 local terms energy: -64.582472 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -5.472 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: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -87.636867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.636867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.636867 (E_RNA) where: Base-Base interactions energy: -29.352 where: short stacking energy: -29.352 Base-Backbone interact. energy: -0.138 local terms energy: -58.146733 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -222.396612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.396612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.396612 (E_RNA) where: Base-Base interactions energy: -146.166 where: short stacking energy: -64.802 Base-Backbone interact. energy: -0.071 local terms energy: -76.159546 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -231.656269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.656269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.656269 (E_RNA) where: Base-Base interactions energy: -159.678 where: short stacking energy: -69.587 Base-Backbone interact. energy: -0.087 local terms energy: -71.891410 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -202.808836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.808836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.808836 (E_RNA) where: Base-Base interactions energy: -129.415 where: short stacking energy: -55.341 Base-Backbone interact. energy: -0.106 local terms energy: -73.287765 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -17.118 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: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -193.610218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.610218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.610218 (E_RNA) where: Base-Base interactions energy: -118.123 where: short stacking energy: -52.783 Base-Backbone interact. energy: -0.521 local terms energy: -74.965379 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -11.171 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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -188.732783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.732783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.732783 (E_RNA) where: Base-Base interactions energy: -129.398 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.078 local terms energy: -59.256966 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -188.544330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.544330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.544330 (E_RNA) where: Base-Base interactions energy: -113.628 where: short stacking energy: -62.905 Base-Backbone interact. energy: -0.083 local terms energy: -74.833391 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -163.489803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.489803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.489803 (E_RNA) where: Base-Base interactions energy: -101.758 where: short stacking energy: -47.245 Base-Backbone interact. energy: -0.113 local terms energy: -61.618106 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -10.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -102.897023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.897023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.897023 (E_RNA) where: Base-Base interactions energy: -53.344 where: short stacking energy: -32.123 Base-Backbone interact. energy: -0.836 local terms energy: -48.717279 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -9.432 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: 0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -97.385337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.385337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.385337 (E_RNA) where: Base-Base interactions energy: -44.706 where: short stacking energy: -36.761 Base-Backbone interact. energy: -0.401 local terms energy: -52.277431 where: bonds (distance) C4'-P energy: -6.563 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -78.294466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.294466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.294466 (E_RNA) where: Base-Base interactions energy: -27.369 where: short stacking energy: -27.200 Base-Backbone interact. energy: -0.005 local terms energy: -50.920870 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -220.848706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.848706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.848706 (E_RNA) where: Base-Base interactions energy: -143.900 where: short stacking energy: -55.973 Base-Backbone interact. energy: -0.035 local terms energy: -76.914126 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -222.194432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.194432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.194432 (E_RNA) where: Base-Base interactions energy: -145.286 where: short stacking energy: -65.179 Base-Backbone interact. energy: -0.019 local terms energy: -76.889518 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -20.954 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: 351 Temperature: 1.000000 Total energy: -212.370983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.370983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.370983 (E_RNA) where: Base-Base interactions energy: -141.661 where: short stacking energy: -60.610 Base-Backbone interact. energy: -0.003 local terms energy: -70.706917 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -6.759 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: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -198.198576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.198576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.198576 (E_RNA) where: Base-Base interactions energy: -130.616 where: short stacking energy: -58.384 Base-Backbone interact. energy: -0.021 local terms energy: -67.561548 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -3.864 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -193.369802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.369802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.369802 (E_RNA) where: Base-Base interactions energy: -123.905 where: short stacking energy: -55.530 Base-Backbone interact. energy: -0.741 local terms energy: -68.724019 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -15.376 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: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -179.322864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.322864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.322864 (E_RNA) where: Base-Base interactions energy: -105.680 where: short stacking energy: -41.006 Base-Backbone interact. energy: -0.292 local terms energy: -73.351030 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -167.400635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.400635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.400635 (E_RNA) where: Base-Base interactions energy: -99.655 where: short stacking energy: -54.928 Base-Backbone interact. energy: -0.302 local terms energy: -67.443705 where: bonds (distance) C4'-P energy: -8.327 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -96.623827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.623827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.623827 (E_RNA) where: Base-Base interactions energy: -31.103 where: short stacking energy: -28.893 Base-Backbone interact. energy: -0.021 local terms energy: -65.500487 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -8.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -84.866331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.866331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.866331 (E_RNA) where: Base-Base interactions energy: -29.144 where: short stacking energy: -25.575 Base-Backbone interact. energy: -0.172 local terms energy: -55.550698 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -88.490969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.490969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.490969 (E_RNA) where: Base-Base interactions energy: -38.118 where: short stacking energy: -30.212 Base-Backbone interact. energy: -0.071 local terms energy: -50.301770 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -231.314210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.314210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.314210 (E_RNA) where: Base-Base interactions energy: -152.523 where: short stacking energy: -70.417 Base-Backbone interact. energy: -0.315 local terms energy: -78.476202 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -209.725052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.725052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.725052 (E_RNA) where: Base-Base interactions energy: -132.452 where: short stacking energy: -57.556 Base-Backbone interact. energy: -0.012 local terms energy: -77.261039 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -211.798807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.798807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.798807 (E_RNA) where: Base-Base interactions energy: -144.403 where: short stacking energy: -64.620 Base-Backbone interact. energy: -0.020 local terms energy: -67.376301 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -16.041 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -200.490202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.490202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.490202 (E_RNA) where: Base-Base interactions energy: -128.428 where: short stacking energy: -53.092 Base-Backbone interact. energy: 0.375 local terms energy: -72.437722 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -10.469 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -17.135 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: 352 Temperature: 1.100000 Total energy: -195.412394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.412394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.412394 (E_RNA) where: Base-Base interactions energy: -117.846 where: short stacking energy: -51.712 Base-Backbone interact. energy: -0.130 local terms energy: -77.436761 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -18.774 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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -190.863256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.863256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.863256 (E_RNA) where: Base-Base interactions energy: -127.543 where: short stacking energy: -52.140 Base-Backbone interact. energy: -0.520 local terms energy: -62.799494 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -2.913 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -84.851259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.851259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.851259 (E_RNA) where: Base-Base interactions energy: -38.231 where: short stacking energy: -31.128 Base-Backbone interact. energy: 1.492 local terms energy: -48.111403 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -10.772 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -148.101783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.101783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.101783 (E_RNA) where: Base-Base interactions energy: -92.172 where: short stacking energy: -44.541 Base-Backbone interact. energy: 0.817 local terms energy: -56.746321 where: bonds (distance) C4'-P energy: -8.340 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -8.540 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -83.843879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.843879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.843879 (E_RNA) where: Base-Base interactions energy: -38.069 where: short stacking energy: -21.861 Base-Backbone interact. energy: -0.237 local terms energy: -45.537777 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -6.206 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: 1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -83.347205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.347205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.347205 (E_RNA) where: Base-Base interactions energy: -32.915 where: short stacking energy: -32.731 Base-Backbone interact. energy: -0.141 local terms energy: -50.291599 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -5.594 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: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -224.901892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.901892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.901892 (E_RNA) where: Base-Base interactions energy: -150.580 where: short stacking energy: -65.926 Base-Backbone interact. energy: -0.135 local terms energy: -74.186900 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -3.086 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: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -214.726507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.726507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.726507 (E_RNA) where: Base-Base interactions energy: -141.191 where: short stacking energy: -63.327 Base-Backbone interact. energy: -0.307 local terms energy: -73.229097 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -193.994172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.994172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.994172 (E_RNA) where: Base-Base interactions energy: -124.896 where: short stacking energy: -46.839 Base-Backbone interact. energy: -0.531 local terms energy: -68.567474 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -11.703 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: 353 Temperature: 1.050000 Total energy: -207.486296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.486296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.486296 (E_RNA) where: Base-Base interactions energy: -138.948 where: short stacking energy: -58.481 Base-Backbone interact. energy: -0.703 local terms energy: -67.835671 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -203.108169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.108169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.108169 (E_RNA) where: Base-Base interactions energy: -141.224 where: short stacking energy: -60.967 Base-Backbone interact. energy: -0.220 local terms energy: -61.664226 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -198.944070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.944070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.944070 (E_RNA) where: Base-Base interactions energy: -133.485 where: short stacking energy: -60.676 Base-Backbone interact. energy: -0.029 local terms energy: -65.429683 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -91.415438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.415438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.415438 (E_RNA) where: Base-Base interactions energy: -33.610 where: short stacking energy: -28.484 Base-Backbone interact. energy: -0.627 local terms energy: -57.179123 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -11.197 flat angles P-C4'-P energy: -11.134 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: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -95.490468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.490468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.490468 (E_RNA) where: Base-Base interactions energy: -43.852 where: short stacking energy: -39.015 Base-Backbone interact. energy: -0.270 local terms energy: -51.368272 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -8.287 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -6.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -120.508263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.508263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.508263 (E_RNA) where: Base-Base interactions energy: -71.062 where: short stacking energy: -36.728 Base-Backbone interact. energy: -0.064 local terms energy: -49.382181 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: 0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -96.550858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.550858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.550858 (E_RNA) where: Base-Base interactions energy: -30.831 where: short stacking energy: -31.840 Base-Backbone interact. energy: 0.044 local terms energy: -65.764653 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -209.693992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.693992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.693992 (E_RNA) where: Base-Base interactions energy: -129.483 where: short stacking energy: -66.329 Base-Backbone interact. energy: -0.011 local terms energy: -80.199761 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -19.806 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: 354 Temperature: 0.950000 Total energy: -220.256628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.256628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.256628 (E_RNA) where: Base-Base interactions energy: -144.521 where: short stacking energy: -62.981 Base-Backbone interact. energy: -0.348 local terms energy: -75.388074 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -9.415 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: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -210.376913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.376913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.376913 (E_RNA) where: Base-Base interactions energy: -144.293 where: short stacking energy: -58.129 Base-Backbone interact. energy: -0.107 local terms energy: -65.977115 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -14.132 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: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -193.018073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.018073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.018073 (E_RNA) where: Base-Base interactions energy: -126.016 where: short stacking energy: -60.164 Base-Backbone interact. energy: -0.048 local terms energy: -66.953926 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -187.390444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.390444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.390444 (E_RNA) where: Base-Base interactions energy: -122.865 where: short stacking energy: -52.456 Base-Backbone interact. energy: 0.085 local terms energy: -64.609788 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -13.116 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: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -187.071836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.071836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.071836 (E_RNA) where: Base-Base interactions energy: -127.044 where: short stacking energy: -56.042 Base-Backbone interact. energy: -0.205 local terms energy: -59.822754 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -10.686 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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -102.145099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.145099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.145099 (E_RNA) where: Base-Base interactions energy: -45.800 where: short stacking energy: -42.596 Base-Backbone interact. energy: -0.011 local terms energy: -56.333883 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -10.836 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -5.178 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: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -139.227838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.227838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.227838 (E_RNA) where: Base-Base interactions energy: -82.197 where: short stacking energy: -43.774 Base-Backbone interact. energy: -0.022 local terms energy: -57.008370 where: bonds (distance) C4'-P energy: -11.239 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -90.257297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.257297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.257297 (E_RNA) where: Base-Base interactions energy: -42.987 where: short stacking energy: -35.415 Base-Backbone interact. energy: -0.339 local terms energy: -46.931879 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -78.526775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.526775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.526775 (E_RNA) where: Base-Base interactions energy: -30.676 where: short stacking energy: -30.676 Base-Backbone interact. energy: -0.367 local terms energy: -47.483987 where: bonds (distance) C4'-P energy: -10.514 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -205.213842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.213842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.213842 (E_RNA) where: Base-Base interactions energy: -133.537 where: short stacking energy: -61.882 Base-Backbone interact. energy: -0.030 local terms energy: -71.646631 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -16.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -218.775651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.775651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.775651 (E_RNA) where: Base-Base interactions energy: -142.639 where: short stacking energy: -65.868 Base-Backbone interact. energy: 0.902 local terms energy: -77.038651 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -219.517254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.517254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.517254 (E_RNA) where: Base-Base interactions energy: -152.253 where: short stacking energy: -68.138 Base-Backbone interact. energy: -0.707 local terms energy: -66.557131 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -2.993 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -168.843151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.843151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.843151 (E_RNA) where: Base-Base interactions energy: -97.933 where: short stacking energy: -50.744 Base-Backbone interact. energy: -0.814 local terms energy: -70.096526 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -12.546 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: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -190.512111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.512111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.512111 (E_RNA) where: Base-Base interactions energy: -131.693 where: short stacking energy: -58.031 Base-Backbone interact. energy: -0.050 local terms energy: -58.769351 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -175.941551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.941551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.941551 (E_RNA) where: Base-Base interactions energy: -109.787 where: short stacking energy: -44.960 Base-Backbone interact. energy: -0.258 local terms energy: -65.896108 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -9.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -100.359835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.359835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.359835 (E_RNA) where: Base-Base interactions energy: -36.165 where: short stacking energy: -33.335 Base-Backbone interact. energy: 0.238 local terms energy: -64.433004 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -6.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -177.944591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.944591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.944591 (E_RNA) where: Base-Base interactions energy: -112.805 where: short stacking energy: -53.262 Base-Backbone interact. energy: -0.519 local terms energy: -64.619774 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -16.053 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -86.940701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.940701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.940701 (E_RNA) where: Base-Base interactions energy: -31.018 where: short stacking energy: -30.878 Base-Backbone interact. energy: -0.102 local terms energy: -55.820431 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -10.016 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -9.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -89.895521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.895521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.895521 (E_RNA) where: Base-Base interactions energy: -33.157 where: short stacking energy: -29.008 Base-Backbone interact. energy: 0.848 local terms energy: -57.586730 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -232.238173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.238173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.238173 (E_RNA) where: Base-Base interactions energy: -159.250 where: short stacking energy: -70.673 Base-Backbone interact. energy: -0.352 local terms energy: -72.636640 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -7.040 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: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -198.216663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.216663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.216663 (E_RNA) where: Base-Base interactions energy: -121.591 where: short stacking energy: -60.541 Base-Backbone interact. energy: -0.622 local terms energy: -76.003687 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -214.528337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.528337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.528337 (E_RNA) where: Base-Base interactions energy: -142.246 where: short stacking energy: -57.344 Base-Backbone interact. energy: -0.041 local terms energy: -72.241291 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -17.518 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: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -197.998927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.998927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.998927 (E_RNA) where: Base-Base interactions energy: -126.818 where: short stacking energy: -54.751 Base-Backbone interact. energy: -0.020 local terms energy: -71.160988 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -13.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -202.692468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.692468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.692468 (E_RNA) where: Base-Base interactions energy: -131.924 where: short stacking energy: -48.637 Base-Backbone interact. energy: -0.676 local terms energy: -70.092528 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -203.132282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.132282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.132282 (E_RNA) where: Base-Base interactions energy: -137.782 where: short stacking energy: -56.035 Base-Backbone interact. energy: -0.106 local terms energy: -65.244278 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -9.847 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -151.502693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.502693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.502693 (E_RNA) where: Base-Base interactions energy: -89.275 where: short stacking energy: -40.553 Base-Backbone interact. energy: 0.181 local terms energy: -62.408643 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -10.767 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -11.408 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: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -104.206369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.206369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.206369 (E_RNA) where: Base-Base interactions energy: -45.512 where: short stacking energy: -45.316 Base-Backbone interact. energy: -0.199 local terms energy: -58.495608 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -10.482 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -7.854 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: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -82.673544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.673544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.673544 (E_RNA) where: Base-Base interactions energy: -32.337 where: short stacking energy: -31.098 Base-Backbone interact. energy: 0.204 local terms energy: -50.540922 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -9.158 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -76.872118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.872118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.872118 (E_RNA) where: Base-Base interactions energy: -17.034 where: short stacking energy: -15.455 Base-Backbone interact. energy: -0.028 local terms energy: -59.810151 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -2.960 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: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -231.088480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.088480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.088480 (E_RNA) where: Base-Base interactions energy: -156.877 where: short stacking energy: -69.109 Base-Backbone interact. energy: -0.002 local terms energy: -74.209696 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -3.545 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -215.546944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.546944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.546944 (E_RNA) where: Base-Base interactions energy: -149.064 where: short stacking energy: -67.157 Base-Backbone interact. energy: -0.011 local terms energy: -66.471606 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -202.444824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.444824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.444824 (E_RNA) where: Base-Base interactions energy: -136.841 where: short stacking energy: -59.304 Base-Backbone interact. energy: -0.106 local terms energy: -65.497453 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -13.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -197.996761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.996761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.996761 (E_RNA) where: Base-Base interactions energy: -132.494 where: short stacking energy: -44.355 Base-Backbone interact. energy: -0.176 local terms energy: -65.327120 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -10.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -190.395159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.395159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.395159 (E_RNA) where: Base-Base interactions energy: -122.867 where: short stacking energy: -53.017 Base-Backbone interact. energy: -0.225 local terms energy: -67.302893 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -12.820 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: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -202.818768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.818768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.818768 (E_RNA) where: Base-Base interactions energy: -132.203 where: short stacking energy: -56.042 Base-Backbone interact. energy: -0.028 local terms energy: -70.587395 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -18.459 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: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -154.684101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.684101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.684101 (E_RNA) where: Base-Base interactions energy: -89.328 where: short stacking energy: -43.728 Base-Backbone interact. energy: 1.450 local terms energy: -66.806517 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -10.064 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: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -103.083617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.083617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.083617 (E_RNA) where: Base-Base interactions energy: -56.220 where: short stacking energy: -23.868 Base-Backbone interact. energy: -0.039 local terms energy: -46.824882 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -9.957 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: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -97.149226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.149226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.149226 (E_RNA) where: Base-Base interactions energy: -45.832 where: short stacking energy: -28.208 Base-Backbone interact. energy: -0.115 local terms energy: -51.201449 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -87.937709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.937709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.937709 (E_RNA) where: Base-Base interactions energy: -37.089 where: short stacking energy: -37.089 Base-Backbone interact. energy: -0.483 local terms energy: -50.365923 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -1.524 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -10.705 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: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -235.644219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.644219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.644219 (E_RNA) where: Base-Base interactions energy: -159.826 where: short stacking energy: -68.993 Base-Backbone interact. energy: -0.010 local terms energy: -75.808732 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -215.167689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.167689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.167689 (E_RNA) where: Base-Base interactions energy: -143.826 where: short stacking energy: -63.177 Base-Backbone interact. energy: -0.107 local terms energy: -71.235160 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -212.314302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.314302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.314302 (E_RNA) where: Base-Base interactions energy: -139.758 where: short stacking energy: -66.358 Base-Backbone interact. energy: -0.318 local terms energy: -72.238182 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -13.839 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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -198.087610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.087610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.087610 (E_RNA) where: Base-Base interactions energy: -136.369 where: short stacking energy: -59.254 Base-Backbone interact. energy: -0.521 local terms energy: -61.197493 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -14.555 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: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -189.608681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.608681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.608681 (E_RNA) where: Base-Base interactions energy: -120.386 where: short stacking energy: -58.500 Base-Backbone interact. energy: -0.028 local terms energy: -69.195072 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -13.533 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: 358 Temperature: 1.150000 Total energy: -187.972903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.972903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.972903 (E_RNA) where: Base-Base interactions energy: -119.877 where: short stacking energy: -58.768 Base-Backbone interact. energy: -0.015 local terms energy: -68.081342 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -6.411 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: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -131.949121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.949121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.949121 (E_RNA) where: Base-Base interactions energy: -73.954 where: short stacking energy: -36.807 Base-Backbone interact. energy: -0.747 local terms energy: -57.247383 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -10.345 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: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -124.332814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.332814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.332814 (E_RNA) where: Base-Base interactions energy: -64.428 where: short stacking energy: -35.082 Base-Backbone interact. energy: -0.821 local terms energy: -59.084121 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -87.361630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.361630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.361630 (E_RNA) where: Base-Base interactions energy: -27.865 where: short stacking energy: -27.865 Base-Backbone interact. energy: -0.035 local terms energy: -59.461685 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -77.341064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.341064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.341064 (E_RNA) where: Base-Base interactions energy: -31.746 where: short stacking energy: -31.746 Base-Backbone interact. energy: -0.224 local terms energy: -45.371634 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -9.759 flat angles P-C4'-P energy: 0.608 tors. eta vs tors. theta energy: -4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -224.039489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.039489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.039489 (E_RNA) where: Base-Base interactions energy: -150.427 where: short stacking energy: -69.311 Base-Backbone interact. energy: -0.021 local terms energy: -73.591094 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -213.001702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.001702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.001702 (E_RNA) where: Base-Base interactions energy: -146.176 where: short stacking energy: -72.935 Base-Backbone interact. energy: -0.004 local terms energy: -66.821721 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -213.617536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.617536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.617536 (E_RNA) where: Base-Base interactions energy: -147.242 where: short stacking energy: -63.302 Base-Backbone interact. energy: -0.022 local terms energy: -66.353605 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -10.720 flat angles P-C4'-P energy: -8.998 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -197.640540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.640540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.640540 (E_RNA) where: Base-Base interactions energy: -134.768 where: short stacking energy: -57.290 Base-Backbone interact. energy: -0.008 local terms energy: -62.864705 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -17.283 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: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -188.839897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.839897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.839897 (E_RNA) where: Base-Base interactions energy: -121.388 where: short stacking energy: -51.635 Base-Backbone interact. energy: -0.159 local terms energy: -67.292496 where: bonds (distance) C4'-P energy: -8.170 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -149.477270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.477270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.477270 (E_RNA) where: Base-Base interactions energy: -92.875 where: short stacking energy: -33.631 Base-Backbone interact. energy: -0.070 local terms energy: -56.531532 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -123.191014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.191014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.191014 (E_RNA) where: Base-Base interactions energy: -67.888 where: short stacking energy: -26.785 Base-Backbone interact. energy: -0.653 local terms energy: -54.650347 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -142.034919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.034919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.034919 (E_RNA) where: Base-Base interactions energy: -90.886 where: short stacking energy: -50.622 Base-Backbone interact. energy: 0.247 local terms energy: -51.395508 where: bonds (distance) C4'-P energy: -9.971 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -11.210 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -100.614902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.614902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.614902 (E_RNA) where: Base-Base interactions energy: -53.189 where: short stacking energy: -33.251 Base-Backbone interact. energy: -0.206 local terms energy: -47.220308 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -81.085831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.085831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.085831 (E_RNA) where: Base-Base interactions energy: -32.570 where: short stacking energy: -31.220 Base-Backbone interact. energy: -1.999 local terms energy: -46.516761 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -8.382 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -232.819239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.819239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.819239 (E_RNA) where: Base-Base interactions energy: -152.291 where: short stacking energy: -64.722 Base-Backbone interact. energy: -0.099 local terms energy: -80.429168 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -210.557522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.557522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.557522 (E_RNA) where: Base-Base interactions energy: -142.763 where: short stacking energy: -64.808 Base-Backbone interact. energy: -0.096 local terms energy: -67.698786 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -216.900488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.900488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.900488 (E_RNA) where: Base-Base interactions energy: -152.549 where: short stacking energy: -69.198 Base-Backbone interact. energy: 0.079 local terms energy: -64.429831 where: bonds (distance) C4'-P energy: -8.612 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -195.450043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.450043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.450043 (E_RNA) where: Base-Base interactions energy: -122.494 where: short stacking energy: -59.113 Base-Backbone interact. energy: -0.013 local terms energy: -72.943230 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -15.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -199.153759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.153759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.153759 (E_RNA) where: Base-Base interactions energy: -132.223 where: short stacking energy: -56.709 Base-Backbone interact. energy: -0.004 local terms energy: -66.926690 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -10.191 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: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -156.217757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.217757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.217757 (E_RNA) where: Base-Base interactions energy: -95.595 where: short stacking energy: -50.142 Base-Backbone interact. energy: -0.008 local terms energy: -60.614825 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -8.841 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -15.383 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: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -159.730911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.730911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.730911 (E_RNA) where: Base-Base interactions energy: -92.596 where: short stacking energy: -42.509 Base-Backbone interact. energy: -0.016 local terms energy: -67.119410 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -10.431 flat angles P-C4'-P energy: -11.009 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: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -145.423682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.423682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.423682 (E_RNA) where: Base-Base interactions energy: -93.140 where: short stacking energy: -45.069 Base-Backbone interact. energy: -0.106 local terms energy: -52.177850 where: bonds (distance) C4'-P energy: -9.282 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -6.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -101.112866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.112866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.112866 (E_RNA) where: Base-Base interactions energy: -54.012 where: short stacking energy: -25.854 Base-Backbone interact. energy: -0.672 local terms energy: -46.428143 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -8.694 flat angles P-C4'-P energy: -10.605 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: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -90.806489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.806489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.806489 (E_RNA) where: Base-Base interactions energy: -42.164 where: short stacking energy: -35.621 Base-Backbone interact. energy: -0.368 local terms energy: -48.274172 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -11.431 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -3.183 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -233.712499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.712499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.712499 (E_RNA) where: Base-Base interactions energy: -163.618 where: short stacking energy: -69.640 Base-Backbone interact. energy: -0.058 local terms energy: -70.036579 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: -15.745 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: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -219.520920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.520920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.520920 (E_RNA) where: Base-Base interactions energy: -153.642 where: short stacking energy: -67.923 Base-Backbone interact. energy: -0.008 local terms energy: -65.871814 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -12.227 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -207.982944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.982944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.982944 (E_RNA) where: Base-Base interactions energy: -138.933 where: short stacking energy: -64.156 Base-Backbone interact. energy: -0.414 local terms energy: -68.636391 where: bonds (distance) C4'-P energy: -8.899 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -199.088344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.088344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.088344 (E_RNA) where: Base-Base interactions energy: -122.380 where: short stacking energy: -58.432 Base-Backbone interact. energy: -0.041 local terms energy: -76.667480 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -198.430201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.430201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.430201 (E_RNA) where: Base-Base interactions energy: -125.514 where: short stacking energy: -61.299 Base-Backbone interact. energy: -0.420 local terms energy: -72.496894 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -183.121526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.121526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.121526 (E_RNA) where: Base-Base interactions energy: -117.560 where: short stacking energy: -63.732 Base-Backbone interact. energy: -0.000 local terms energy: -65.560611 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -14.644 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -164.515894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.515894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.515894 (E_RNA) where: Base-Base interactions energy: -99.990 where: short stacking energy: -54.011 Base-Backbone interact. energy: -0.089 local terms energy: -64.436365 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -87.368557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.368557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.368557 (E_RNA) where: Base-Base interactions energy: -41.855 where: short stacking energy: -30.134 Base-Backbone interact. energy: -1.246 local terms energy: -44.267118 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -9.369 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -87.761955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.761955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.761955 (E_RNA) where: Base-Base interactions energy: -33.486 where: short stacking energy: -32.504 Base-Backbone interact. energy: -0.045 local terms energy: -54.230059 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -85.280741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.280741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.280741 (E_RNA) where: Base-Base interactions energy: -28.627 where: short stacking energy: -28.266 Base-Backbone interact. energy: -0.152 local terms energy: -56.501075 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -7.411 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: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -232.260082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.260082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.260082 (E_RNA) where: Base-Base interactions energy: -154.446 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.205 local terms energy: -77.608931 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -15.416 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: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -224.792975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.792975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.792975 (E_RNA) where: Base-Base interactions energy: -144.068 where: short stacking energy: -69.531 Base-Backbone interact. energy: -0.423 local terms energy: -80.302555 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -20.384 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: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -203.144980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.144980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.144980 (E_RNA) where: Base-Base interactions energy: -135.554 where: short stacking energy: -62.949 Base-Backbone interact. energy: -0.018 local terms energy: -67.572059 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -209.288109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.288109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.288109 (E_RNA) where: Base-Base interactions energy: -132.729 where: short stacking energy: -60.640 Base-Backbone interact. energy: -0.001 local terms energy: -76.558319 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -20.349 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: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -201.880259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.880259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.880259 (E_RNA) where: Base-Base interactions energy: -126.851 where: short stacking energy: -65.341 Base-Backbone interact. energy: 0.655 local terms energy: -75.684670 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -17.799 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: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -181.990200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.990200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.990200 (E_RNA) where: Base-Base interactions energy: -119.518 where: short stacking energy: -46.344 Base-Backbone interact. energy: -0.016 local terms energy: -62.455608 where: bonds (distance) C4'-P energy: -8.947 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -111.320149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.320149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.320149 (E_RNA) where: Base-Base interactions energy: -60.228 where: short stacking energy: -28.470 Base-Backbone interact. energy: 1.148 local terms energy: -52.239705 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -9.689 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -143.866106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.866106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.866106 (E_RNA) where: Base-Base interactions energy: -87.650 where: short stacking energy: -39.061 Base-Backbone interact. energy: 0.491 local terms energy: -56.706607 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -94.585744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.585744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.585744 (E_RNA) where: Base-Base interactions energy: -26.790 where: short stacking energy: -26.230 Base-Backbone interact. energy: -0.165 local terms energy: -67.630506 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -7.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -87.629745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.629745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.629745 (E_RNA) where: Base-Base interactions energy: -29.278 where: short stacking energy: -22.254 Base-Backbone interact. energy: -0.103 local terms energy: -58.248719 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -225.141678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.141678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.141678 (E_RNA) where: Base-Base interactions energy: -151.682 where: short stacking energy: -62.010 Base-Backbone interact. energy: -0.072 local terms energy: -73.387782 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -206.723124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.723124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.723124 (E_RNA) where: Base-Base interactions energy: -136.977 where: short stacking energy: -59.948 Base-Backbone interact. energy: -0.133 local terms energy: -69.613301 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -212.244648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.244648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.244648 (E_RNA) where: Base-Base interactions energy: -139.435 where: short stacking energy: -57.793 Base-Backbone interact. energy: -0.164 local terms energy: -72.645364 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -8.349 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: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -206.683374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.683374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.683374 (E_RNA) where: Base-Base interactions energy: -141.452 where: short stacking energy: -69.983 Base-Backbone interact. energy: 5.544 local terms energy: -70.775733 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -191.115885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.115885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.115885 (E_RNA) where: Base-Base interactions energy: -124.146 where: short stacking energy: -56.075 Base-Backbone interact. energy: -0.011 local terms energy: -66.958687 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -13.395 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: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -202.145220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.145220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.145220 (E_RNA) where: Base-Base interactions energy: -134.962 where: short stacking energy: -55.627 Base-Backbone interact. energy: -0.259 local terms energy: -66.923906 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -18.744 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: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -134.320129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.320129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.320129 (E_RNA) where: Base-Base interactions energy: -82.699 where: short stacking energy: -36.930 Base-Backbone interact. energy: -0.150 local terms energy: -51.471403 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -147.137631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.137631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.137631 (E_RNA) where: Base-Base interactions energy: -90.751 where: short stacking energy: -46.547 Base-Backbone interact. energy: -0.105 local terms energy: -56.281202 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -3.213 tors. eta vs tors. theta energy: -10.137 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: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -100.495809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.495809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.495809 (E_RNA) where: Base-Base interactions energy: -49.106 where: short stacking energy: -34.016 Base-Backbone interact. energy: -0.178 local terms energy: -51.211379 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -9.770 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -81.314501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.314501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.314501 (E_RNA) where: Base-Base interactions energy: -24.151 where: short stacking energy: -22.960 Base-Backbone interact. energy: 0.289 local terms energy: -57.452522 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -4.731 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: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -222.282946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.282946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.282946 (E_RNA) where: Base-Base interactions energy: -142.821 where: short stacking energy: -55.678 Base-Backbone interact. energy: -0.170 local terms energy: -79.292012 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -209.703637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.703637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.703637 (E_RNA) where: Base-Base interactions energy: -137.138 where: short stacking energy: -58.833 Base-Backbone interact. energy: -1.095 local terms energy: -71.470787 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -13.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -222.905181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.905181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.905181 (E_RNA) where: Base-Base interactions energy: -143.804 where: short stacking energy: -71.355 Base-Backbone interact. energy: 0.083 local terms energy: -79.184332 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -10.129 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -216.589307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.589307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.589307 (E_RNA) where: Base-Base interactions energy: -141.544 where: short stacking energy: -58.682 Base-Backbone interact. energy: -0.487 local terms energy: -74.558742 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -11.102 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: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -211.412727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.412727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.412727 (E_RNA) where: Base-Base interactions energy: -141.688 where: short stacking energy: -64.479 Base-Backbone interact. energy: -0.179 local terms energy: -69.545527 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -182.485748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.485748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.485748 (E_RNA) where: Base-Base interactions energy: -119.975 where: short stacking energy: -47.107 Base-Backbone interact. energy: -0.285 local terms energy: -62.225146 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -9.729 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: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -148.221101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.221101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.221101 (E_RNA) where: Base-Base interactions energy: -88.765 where: short stacking energy: -47.586 Base-Backbone interact. energy: -0.263 local terms energy: -59.193308 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -7.661 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: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -112.951573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.951573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.951573 (E_RNA) where: Base-Base interactions energy: -47.575 where: short stacking energy: -47.575 Base-Backbone interact. energy: -0.035 local terms energy: -65.340741 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -11.407 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -108.851497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.851497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.851497 (E_RNA) where: Base-Base interactions energy: -55.440 where: short stacking energy: -34.594 Base-Backbone interact. energy: -1.651 local terms energy: -51.760206 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -4.766 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -10.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -142.651535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.651535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.651535 (E_RNA) where: Base-Base interactions energy: -99.220 where: short stacking energy: -53.604 Base-Backbone interact. energy: -0.133 local terms energy: -43.298042 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -10.527 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -3.560 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -230.785118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.785118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.785118 (E_RNA) where: Base-Base interactions energy: -159.729 where: short stacking energy: -68.913 Base-Backbone interact. energy: -0.393 local terms energy: -70.662895 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -4.034 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -217.882596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.882596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.882596 (E_RNA) where: Base-Base interactions energy: -137.343 where: short stacking energy: -69.725 Base-Backbone interact. energy: -0.038 local terms energy: -80.501665 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -204.322099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.322099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.322099 (E_RNA) where: Base-Base interactions energy: -128.305 where: short stacking energy: -51.905 Base-Backbone interact. energy: -0.050 local terms energy: -75.967028 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -16.799 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: 365 Temperature: 1.050000 Total energy: -209.989311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.989311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.989311 (E_RNA) where: Base-Base interactions energy: -144.502 where: short stacking energy: -65.080 Base-Backbone interact. energy: -1.039 local terms energy: -64.447446 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -4.917 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: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -201.995165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.995165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.995165 (E_RNA) where: Base-Base interactions energy: -125.853 where: short stacking energy: -60.514 Base-Backbone interact. energy: -0.182 local terms energy: -75.959781 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -11.331 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: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -171.943322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.943322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.943322 (E_RNA) where: Base-Base interactions energy: -114.005 where: short stacking energy: -44.731 Base-Backbone interact. energy: -0.377 local terms energy: -57.560596 where: bonds (distance) C4'-P energy: -8.600 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -14.099 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: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -145.970671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.970671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.970671 (E_RNA) where: Base-Base interactions energy: -84.090 where: short stacking energy: -41.520 Base-Backbone interact. energy: -0.298 local terms energy: -61.582944 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -7.405 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: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -93.752409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.752409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.752409 (E_RNA) where: Base-Base interactions energy: -42.092 where: short stacking energy: -32.203 Base-Backbone interact. energy: -0.188 local terms energy: -51.473091 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -86.208835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.208835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.208835 (E_RNA) where: Base-Base interactions energy: -33.966 where: short stacking energy: -28.610 Base-Backbone interact. energy: 0.569 local terms energy: -52.811474 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -10.538 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -163.037396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.037396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.037396 (E_RNA) where: Base-Base interactions energy: -104.008 where: short stacking energy: -38.861 Base-Backbone interact. energy: -0.817 local terms energy: -58.212518 where: bonds (distance) C4'-P energy: -10.307 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -13.970 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: 366 Temperature: 0.900000 Total energy: -224.762355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.762355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.762355 (E_RNA) where: Base-Base interactions energy: -144.039 where: short stacking energy: -78.636 Base-Backbone interact. energy: -0.837 local terms energy: -79.887010 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -21.313 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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -224.878956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.878956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.878956 (E_RNA) where: Base-Base interactions energy: -151.347 where: short stacking energy: -64.941 Base-Backbone interact. energy: -0.794 local terms energy: -72.737753 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -3.983 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -220.374028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.374028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.374028 (E_RNA) where: Base-Base interactions energy: -147.455 where: short stacking energy: -68.377 Base-Backbone interact. energy: -0.435 local terms energy: -72.484012 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -202.806448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.806448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.806448 (E_RNA) where: Base-Base interactions energy: -140.938 where: short stacking energy: -54.513 Base-Backbone interact. energy: -0.333 local terms energy: -61.535292 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -16.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -178.695285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.695285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.695285 (E_RNA) where: Base-Base interactions energy: -112.404 where: short stacking energy: -43.453 Base-Backbone interact. energy: -0.744 local terms energy: -65.547468 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -177.362275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.362275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.362275 (E_RNA) where: Base-Base interactions energy: -111.210 where: short stacking energy: -57.112 Base-Backbone interact. energy: -0.066 local terms energy: -66.086090 where: bonds (distance) C4'-P energy: -7.140 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -8.008 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: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -140.720803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.720803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.720803 (E_RNA) where: Base-Base interactions energy: -86.118 where: short stacking energy: -46.765 Base-Backbone interact. energy: -0.508 local terms energy: -54.094855 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -3.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -92.471475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.471475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.471475 (E_RNA) where: Base-Base interactions energy: -43.284 where: short stacking energy: -26.704 Base-Backbone interact. energy: 1.637 local terms energy: -50.824399 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -9.122 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -130.593099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.593099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.593099 (E_RNA) where: Base-Base interactions energy: -75.194 where: short stacking energy: -43.848 Base-Backbone interact. energy: -0.072 local terms energy: -55.326541 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -10.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -81.685026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.685026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.685026 (E_RNA) where: Base-Base interactions energy: -28.195 where: short stacking energy: -28.195 Base-Backbone interact. energy: -0.081 local terms energy: -53.408540 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -9.675 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -2.915 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: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -222.664672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.664672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.664672 (E_RNA) where: Base-Base interactions energy: -145.828 where: short stacking energy: -73.803 Base-Backbone interact. energy: -0.007 local terms energy: -76.829366 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -217.102316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.102316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.102316 (E_RNA) where: Base-Base interactions energy: -153.614 where: short stacking energy: -66.898 Base-Backbone interact. energy: -0.095 local terms energy: -63.393189 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -217.835374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.835374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.835374 (E_RNA) where: Base-Base interactions energy: -141.206 where: short stacking energy: -61.332 Base-Backbone interact. energy: -0.095 local terms energy: -76.534151 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -208.212667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.212667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.212667 (E_RNA) where: Base-Base interactions energy: -135.054 where: short stacking energy: -66.395 Base-Backbone interact. energy: -0.100 local terms energy: -73.058775 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -10.984 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -184.172126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.172126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.172126 (E_RNA) where: Base-Base interactions energy: -116.310 where: short stacking energy: -46.038 Base-Backbone interact. energy: -0.271 local terms energy: -67.591627 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -13.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -198.773815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.773815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.773815 (E_RNA) where: Base-Base interactions energy: -127.641 where: short stacking energy: -58.742 Base-Backbone interact. energy: -0.121 local terms energy: -71.012481 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -12.720 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: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -153.198600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.198600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.198600 (E_RNA) where: Base-Base interactions energy: -98.563 where: short stacking energy: -47.722 Base-Backbone interact. energy: -0.562 local terms energy: -54.073781 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -6.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -89.674493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.674493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.674493 (E_RNA) where: Base-Base interactions energy: -32.621 where: short stacking energy: -32.621 Base-Backbone interact. energy: -0.517 local terms energy: -56.536675 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -9.075 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -8.414 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: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -86.972044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.972044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.972044 (E_RNA) where: Base-Base interactions energy: -40.775 where: short stacking energy: -26.539 Base-Backbone interact. energy: -0.048 local terms energy: -46.148906 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -86.331389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.331389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.331389 (E_RNA) where: Base-Base interactions energy: -40.479 where: short stacking energy: -40.479 Base-Backbone interact. energy: 0.000 local terms energy: -45.852669 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -10.070 flat angles P-C4'-P energy: -4.511 tors. eta vs tors. theta energy: -8.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -215.060848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.060848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.060848 (E_RNA) where: Base-Base interactions energy: -138.159 where: short stacking energy: -63.735 Base-Backbone interact. energy: -0.214 local terms energy: -76.687973 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -12.543 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: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -221.101910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.101910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.101910 (E_RNA) where: Base-Base interactions energy: -140.643 where: short stacking energy: -70.216 Base-Backbone interact. energy: -0.759 local terms energy: -79.699381 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -20.351 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: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -209.369840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.369840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.369840 (E_RNA) where: Base-Base interactions energy: -143.277 where: short stacking energy: -59.175 Base-Backbone interact. energy: -0.587 local terms energy: -65.505746 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -14.694 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: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -200.889613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.889613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.889613 (E_RNA) where: Base-Base interactions energy: -132.330 where: short stacking energy: -54.624 Base-Backbone interact. energy: -0.317 local terms energy: -68.242017 where: bonds (distance) C4'-P energy: -11.242 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -17.938 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: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -183.169000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.169000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.169000 (E_RNA) where: Base-Base interactions energy: -116.990 where: short stacking energy: -51.867 Base-Backbone interact. energy: -0.129 local terms energy: -66.050413 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -179.581845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.581845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.581845 (E_RNA) where: Base-Base interactions energy: -118.822 where: short stacking energy: -50.338 Base-Backbone interact. energy: -0.113 local terms energy: -60.647121 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -3.335 tors. eta vs tors. theta energy: -11.974 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: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -167.955378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.955378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.955378 (E_RNA) where: Base-Base interactions energy: -112.848 where: short stacking energy: -42.689 Base-Backbone interact. energy: 0.885 local terms energy: -55.992415 where: bonds (distance) C4'-P energy: -10.690 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -93.105552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.105552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.105552 (E_RNA) where: Base-Base interactions energy: -49.317 where: short stacking energy: -35.095 Base-Backbone interact. energy: -1.455 local terms energy: -42.333676 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -10.154 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -91.094849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.094849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.094849 (E_RNA) where: Base-Base interactions energy: -39.464 where: short stacking energy: -36.158 Base-Backbone interact. energy: 0.737 local terms energy: -52.368441 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -89.814831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.814831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.814831 (E_RNA) where: Base-Base interactions energy: -32.577 where: short stacking energy: -28.541 Base-Backbone interact. energy: -0.277 local terms energy: -56.960490 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -10.058 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: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -223.372627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.372627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.372627 (E_RNA) where: Base-Base interactions energy: -150.763 where: short stacking energy: -62.893 Base-Backbone interact. energy: -0.022 local terms energy: -72.588319 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -212.240692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.240692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.240692 (E_RNA) where: Base-Base interactions energy: -137.940 where: short stacking energy: -70.648 Base-Backbone interact. energy: 0.266 local terms energy: -74.566837 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -199.230409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.230409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.230409 (E_RNA) where: Base-Base interactions energy: -129.781 where: short stacking energy: -62.730 Base-Backbone interact. energy: 0.206 local terms energy: -69.655361 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -16.597 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: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -187.714679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.714679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.714679 (E_RNA) where: Base-Base interactions energy: -122.394 where: short stacking energy: -49.448 Base-Backbone interact. energy: -0.049 local terms energy: -65.271589 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -204.132729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.132729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.132729 (E_RNA) where: Base-Base interactions energy: -133.147 where: short stacking energy: -55.654 Base-Backbone interact. energy: -0.052 local terms energy: -70.933187 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -15.182 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: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -183.020055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.020055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.020055 (E_RNA) where: Base-Base interactions energy: -120.316 where: short stacking energy: -54.585 Base-Backbone interact. energy: -0.044 local terms energy: -62.659136 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -15.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -173.964308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.964308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.964308 (E_RNA) where: Base-Base interactions energy: -102.506 where: short stacking energy: -42.596 Base-Backbone interact. energy: -0.077 local terms energy: -71.381449 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -12.132 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: 369 Temperature: 1.250000 Total energy: -101.575327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.575327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.575327 (E_RNA) where: Base-Base interactions energy: -39.995 where: short stacking energy: -34.210 Base-Backbone interact. energy: -0.909 local terms energy: -60.671724 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -82.650249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.650249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.650249 (E_RNA) where: Base-Base interactions energy: -27.037 where: short stacking energy: -26.781 Base-Backbone interact. energy: -0.101 local terms energy: -55.511810 where: bonds (distance) C4'-P energy: -10.623 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -9.266 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: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -82.314499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.314499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.314499 (E_RNA) where: Base-Base interactions energy: -33.808 where: short stacking energy: -30.425 Base-Backbone interact. energy: -0.121 local terms energy: -48.385632 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -1.671 tors. eta vs tors. theta energy: -3.287 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: 370 Temperature: 0.900000 Total energy: -226.532582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.532582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.532582 (E_RNA) where: Base-Base interactions energy: -147.515 where: short stacking energy: -75.698 Base-Backbone interact. energy: 0.013 local terms energy: -79.030133 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -210.505911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.505911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.505911 (E_RNA) where: Base-Base interactions energy: -144.404 where: short stacking energy: -59.084 Base-Backbone interact. energy: -0.119 local terms energy: -65.982777 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -4.194 tors. eta vs tors. theta energy: -12.731 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: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -205.541494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.541494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.541494 (E_RNA) where: Base-Base interactions energy: -138.050 where: short stacking energy: -55.737 Base-Backbone interact. energy: -0.562 local terms energy: -66.929325 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -6.708 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: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -203.592258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.592258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.592258 (E_RNA) where: Base-Base interactions energy: -128.645 where: short stacking energy: -61.151 Base-Backbone interact. energy: -0.091 local terms energy: -74.856575 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -18.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -193.119639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.119639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.119639 (E_RNA) where: Base-Base interactions energy: -128.247 where: short stacking energy: -49.194 Base-Backbone interact. energy: -0.089 local terms energy: -64.783302 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -181.679041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.679041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.679041 (E_RNA) where: Base-Base interactions energy: -114.795 where: short stacking energy: -58.053 Base-Backbone interact. energy: -0.075 local terms energy: -66.809461 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -141.606032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.606032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.606032 (E_RNA) where: Base-Base interactions energy: -85.785 where: short stacking energy: -41.443 Base-Backbone interact. energy: -0.332 local terms energy: -55.488677 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -4.359 tors. eta vs tors. theta energy: -11.830 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -89.241002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.241002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.241002 (E_RNA) where: Base-Base interactions energy: -33.485 where: short stacking energy: -29.772 Base-Backbone interact. energy: -0.164 local terms energy: -55.592822 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -83.983934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.983934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.983934 (E_RNA) where: Base-Base interactions energy: -27.784 where: short stacking energy: -26.112 Base-Backbone interact. energy: -0.559 local terms energy: -55.641495 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -82.304157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.304157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.304157 (E_RNA) where: Base-Base interactions energy: -42.176 where: short stacking energy: -35.663 Base-Backbone interact. energy: -0.088 local terms energy: -40.040923 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -11.929 flat angles C4'-P-C4' energy: -8.395 flat angles P-C4'-P energy: -0.986 tors. eta vs tors. theta energy: -3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -223.111103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.111103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.111103 (E_RNA) where: Base-Base interactions energy: -143.788 where: short stacking energy: -73.734 Base-Backbone interact. energy: -0.406 local terms energy: -78.917598 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -216.238879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.238879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.238879 (E_RNA) where: Base-Base interactions energy: -150.388 where: short stacking energy: -64.375 Base-Backbone interact. energy: -0.300 local terms energy: -65.550680 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -199.407760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.407760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.407760 (E_RNA) where: Base-Base interactions energy: -129.511 where: short stacking energy: -55.698 Base-Backbone interact. energy: -0.316 local terms energy: -69.581169 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -8.618 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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -192.930456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.930456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.930456 (E_RNA) where: Base-Base interactions energy: -122.020 where: short stacking energy: -54.062 Base-Backbone interact. energy: -0.005 local terms energy: -70.905530 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -200.310618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.310618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.310618 (E_RNA) where: Base-Base interactions energy: -129.477 where: short stacking energy: -60.810 Base-Backbone interact. energy: 1.304 local terms energy: -72.136916 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -11.048 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -201.782028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.782028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.782028 (E_RNA) where: Base-Base interactions energy: -137.335 where: short stacking energy: -70.496 Base-Backbone interact. energy: -0.572 local terms energy: -63.874269 where: bonds (distance) C4'-P energy: -10.171 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -15.223 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: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -149.710159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.710159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.710159 (E_RNA) where: Base-Base interactions energy: -91.821 where: short stacking energy: -45.872 Base-Backbone interact. energy: -0.368 local terms energy: -57.521230 where: bonds (distance) C4'-P energy: -9.394 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -9.428 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: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -90.120638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.120638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.120638 (E_RNA) where: Base-Base interactions energy: -42.669 where: short stacking energy: -30.410 Base-Backbone interact. energy: -0.265 local terms energy: -47.186614 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -10.357 flat angles C4'-P-C4' energy: -9.743 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -4.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -93.524940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.524940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.524940 (E_RNA) where: Base-Base interactions energy: -40.746 where: short stacking energy: -40.746 Base-Backbone interact. energy: -0.081 local terms energy: -52.698542 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -9.757 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -6.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -79.664186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.664186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.664186 (E_RNA) where: Base-Base interactions energy: -33.667 where: short stacking energy: -28.920 Base-Backbone interact. energy: -0.358 local terms energy: -45.639348 where: bonds (distance) C4'-P energy: -4.519 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -217.746707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.746707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.746707 (E_RNA) where: Base-Base interactions energy: -147.656 where: short stacking energy: -59.529 Base-Backbone interact. energy: -1.135 local terms energy: -68.955798 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -4.324 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -220.933557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.933557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.933557 (E_RNA) where: Base-Base interactions energy: -139.398 where: short stacking energy: -73.380 Base-Backbone interact. energy: -0.041 local terms energy: -81.493872 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -18.720 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: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -222.320629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.320629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.320629 (E_RNA) where: Base-Base interactions energy: -150.397 where: short stacking energy: -70.075 Base-Backbone interact. energy: -0.086 local terms energy: -71.838469 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -200.685834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.685834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.685834 (E_RNA) where: Base-Base interactions energy: -128.492 where: short stacking energy: -53.643 Base-Backbone interact. energy: -0.064 local terms energy: -72.129563 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -9.800 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: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -196.128901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.128901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.128901 (E_RNA) where: Base-Base interactions energy: -125.622 where: short stacking energy: -61.831 Base-Backbone interact. energy: -0.007 local terms energy: -70.499965 where: bonds (distance) C4'-P energy: -10.192 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -197.085451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.085451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.085451 (E_RNA) where: Base-Base interactions energy: -126.107 where: short stacking energy: -60.542 Base-Backbone interact. energy: -0.101 local terms energy: -70.878113 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -157.308436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.308436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.308436 (E_RNA) where: Base-Base interactions energy: -92.444 where: short stacking energy: -43.617 Base-Backbone interact. energy: 1.788 local terms energy: -66.653202 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -10.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -89.431048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.431048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.431048 (E_RNA) where: Base-Base interactions energy: -46.056 where: short stacking energy: -27.829 Base-Backbone interact. energy: 0.380 local terms energy: -43.754985 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -6.337 flat angles P-C4'-P energy: -10.764 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -88.148635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.148635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.148635 (E_RNA) where: Base-Base interactions energy: -31.497 where: short stacking energy: -26.068 Base-Backbone interact. energy: -0.175 local terms energy: -56.476614 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -0.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -85.969802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.969802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.969802 (E_RNA) where: Base-Base interactions energy: -32.034 where: short stacking energy: -24.408 Base-Backbone interact. energy: -0.225 local terms energy: -53.710143 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -9.592 flat angles P-C4'-P energy: -12.033 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: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -220.946111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.946111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.946111 (E_RNA) where: Base-Base interactions energy: -151.213 where: short stacking energy: -66.145 Base-Backbone interact. energy: -0.099 local terms energy: -69.634881 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -4.215 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: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -216.410032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.410032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.410032 (E_RNA) where: Base-Base interactions energy: -137.163 where: short stacking energy: -70.417 Base-Backbone interact. energy: -0.401 local terms energy: -78.846192 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -20.720 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: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -203.909272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.909272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.909272 (E_RNA) where: Base-Base interactions energy: -136.374 where: short stacking energy: -61.386 Base-Backbone interact. energy: -0.212 local terms energy: -67.323182 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -14.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -197.193651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.193651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.193651 (E_RNA) where: Base-Base interactions energy: -126.727 where: short stacking energy: -53.193 Base-Backbone interact. energy: -0.041 local terms energy: -70.425782 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -12.331 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: 373 Temperature: 1.100000 Total energy: -176.180103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.180103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.180103 (E_RNA) where: Base-Base interactions energy: -119.182 where: short stacking energy: -57.957 Base-Backbone interact. energy: -0.116 local terms energy: -56.882877 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -8.782 flat angles C4'-P-C4' energy: -8.880 flat angles P-C4'-P energy: -7.139 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: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -188.474083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.474083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.474083 (E_RNA) where: Base-Base interactions energy: -121.881 where: short stacking energy: -58.785 Base-Backbone interact. energy: -0.036 local terms energy: -66.557012 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -17.927 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -155.489537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.489537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.489537 (E_RNA) where: Base-Base interactions energy: -104.895 where: short stacking energy: -40.933 Base-Backbone interact. energy: -0.043 local terms energy: -50.551274 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -8.972 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -93.497442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.497442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.497442 (E_RNA) where: Base-Base interactions energy: -37.833 where: short stacking energy: -37.833 Base-Backbone interact. energy: -0.087 local terms energy: -55.577437 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -9.882 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -87.468043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.468043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.468043 (E_RNA) where: Base-Base interactions energy: -40.307 where: short stacking energy: -27.694 Base-Backbone interact. energy: -0.147 local terms energy: -47.013973 where: bonds (distance) C4'-P energy: -9.232 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -4.343 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -78.844616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.844616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.844616 (E_RNA) where: Base-Base interactions energy: -26.552 where: short stacking energy: -26.552 Base-Backbone interact. energy: -0.139 local terms energy: -52.153906 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -211.825725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.825725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.825725 (E_RNA) where: Base-Base interactions energy: -135.508 where: short stacking energy: -65.951 Base-Backbone interact. energy: -0.028 local terms energy: -76.289958 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -219.661321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.661321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.661321 (E_RNA) where: Base-Base interactions energy: -153.841 where: short stacking energy: -61.641 Base-Backbone interact. energy: -0.086 local terms energy: -65.734446 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -211.771071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.771071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.771071 (E_RNA) where: Base-Base interactions energy: -136.333 where: short stacking energy: -68.030 Base-Backbone interact. energy: -0.045 local terms energy: -75.393249 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -203.644567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.644567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.644567 (E_RNA) where: Base-Base interactions energy: -131.445 where: short stacking energy: -58.343 Base-Backbone interact. energy: 0.679 local terms energy: -72.878044 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -13.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -187.307679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.307679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.307679 (E_RNA) where: Base-Base interactions energy: -120.619 where: short stacking energy: -52.219 Base-Backbone interact. energy: -0.365 local terms energy: -66.322943 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -7.928 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: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -163.240665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.240665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.240665 (E_RNA) where: Base-Base interactions energy: -99.042 where: short stacking energy: -46.378 Base-Backbone interact. energy: -0.490 local terms energy: -63.709011 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -8.995 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: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -156.513164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.513164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.513164 (E_RNA) where: Base-Base interactions energy: -91.739 where: short stacking energy: -50.232 Base-Backbone interact. energy: -0.156 local terms energy: -64.618294 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -9.536 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -10.396 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: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -95.121325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.121325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.121325 (E_RNA) where: Base-Base interactions energy: -38.504 where: short stacking energy: -29.397 Base-Backbone interact. energy: -0.228 local terms energy: -56.389857 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -2.752 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: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -90.154030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.154030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.154030 (E_RNA) where: Base-Base interactions energy: -33.834 where: short stacking energy: -33.834 Base-Backbone interact. energy: -0.068 local terms energy: -56.251979 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -6.811 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -78.104313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.104313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.104313 (E_RNA) where: Base-Base interactions energy: -27.350 where: short stacking energy: -27.350 Base-Backbone interact. energy: -0.317 local terms energy: -50.437091 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -5.432 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: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -211.935158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.935158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.935158 (E_RNA) where: Base-Base interactions energy: -133.182 where: short stacking energy: -56.551 Base-Backbone interact. energy: -0.141 local terms energy: -78.612123 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -18.659 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: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -212.690045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.690045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.690045 (E_RNA) where: Base-Base interactions energy: -137.324 where: short stacking energy: -66.862 Base-Backbone interact. energy: -0.436 local terms energy: -74.930091 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -18.767 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: 375 Temperature: 1.000000 Total energy: -223.614004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.614004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.614004 (E_RNA) where: Base-Base interactions energy: -149.203 where: short stacking energy: -66.551 Base-Backbone interact. energy: -0.216 local terms energy: -74.194625 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -186.306190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.306190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.306190 (E_RNA) where: Base-Base interactions energy: -122.123 where: short stacking energy: -56.052 Base-Backbone interact. energy: -0.141 local terms energy: -64.041703 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -180.025482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.025482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.025482 (E_RNA) where: Base-Base interactions energy: -113.332 where: short stacking energy: -53.471 Base-Backbone interact. energy: -0.014 local terms energy: -66.679586 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -171.514441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.514441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.514441 (E_RNA) where: Base-Base interactions energy: -116.011 where: short stacking energy: -63.817 Base-Backbone interact. energy: -0.149 local terms energy: -55.354824 where: bonds (distance) C4'-P energy: -7.465 bonds (distance) P-C4' energy: -8.584 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -11.383 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: 375 Temperature: 1.200000 Total energy: -171.196298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.196298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.196298 (E_RNA) where: Base-Base interactions energy: -112.908 where: short stacking energy: -47.657 Base-Backbone interact. energy: -0.274 local terms energy: -58.014457 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -92.149961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.149961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.149961 (E_RNA) where: Base-Base interactions energy: -30.398 where: short stacking energy: -30.498 Base-Backbone interact. energy: -0.064 local terms energy: -61.687515 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -97.645254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.645254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.645254 (E_RNA) where: Base-Base interactions energy: -44.733 where: short stacking energy: -31.347 Base-Backbone interact. energy: 1.830 local terms energy: -54.742026 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -11.976 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -94.278613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.278613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.278613 (E_RNA) where: Base-Base interactions energy: -41.226 where: short stacking energy: -33.558 Base-Backbone interact. energy: -0.069 local terms energy: -52.983677 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -11.780 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -11.152 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: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -202.050895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.050895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.050895 (E_RNA) where: Base-Base interactions energy: -128.353 where: short stacking energy: -61.911 Base-Backbone interact. energy: -0.055 local terms energy: -73.643225 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -213.286981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.286981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.286981 (E_RNA) where: Base-Base interactions energy: -140.473 where: short stacking energy: -68.819 Base-Backbone interact. energy: -0.160 local terms energy: -72.654393 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -8.107 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -213.478054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.478054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.478054 (E_RNA) where: Base-Base interactions energy: -141.651 where: short stacking energy: -60.480 Base-Backbone interact. energy: -0.021 local terms energy: -71.806701 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -189.433870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.433870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.433870 (E_RNA) where: Base-Base interactions energy: -124.020 where: short stacking energy: -61.926 Base-Backbone interact. energy: -0.104 local terms energy: -65.309675 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -14.159 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: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -192.037399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.037399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.037399 (E_RNA) where: Base-Base interactions energy: -129.737 where: short stacking energy: -48.476 Base-Backbone interact. energy: 0.845 local terms energy: -63.145246 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -4.119 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -165.661923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.661923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.661923 (E_RNA) where: Base-Base interactions energy: -106.720 where: short stacking energy: -58.600 Base-Backbone interact. energy: -0.207 local terms energy: -58.734827 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -11.583 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -12.898 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: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -176.987658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.987658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.987658 (E_RNA) where: Base-Base interactions energy: -118.523 where: short stacking energy: -41.503 Base-Backbone interact. energy: -0.055 local terms energy: -58.410157 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -7.938 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -91.233373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.233373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.233373 (E_RNA) where: Base-Base interactions energy: -37.257 where: short stacking energy: -23.507 Base-Backbone interact. energy: -0.242 local terms energy: -53.733778 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -0.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -85.076963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.076963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.076963 (E_RNA) where: Base-Base interactions energy: -33.229 where: short stacking energy: -33.229 Base-Backbone interact. energy: 0.620 local terms energy: -52.467735 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -10.774 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -78.121692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.121692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.121692 (E_RNA) where: Base-Base interactions energy: -40.240 where: short stacking energy: -28.802 Base-Backbone interact. energy: -0.737 local terms energy: -37.144306 where: bonds (distance) C4'-P energy: -4.381 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -8.081 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: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -219.567106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.567106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.567106 (E_RNA) where: Base-Base interactions energy: -137.768 where: short stacking energy: -75.099 Base-Backbone interact. energy: -0.003 local terms energy: -81.795743 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -10.663 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: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -218.400782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.400782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.400782 (E_RNA) where: Base-Base interactions energy: -147.089 where: short stacking energy: -62.010 Base-Backbone interact. energy: -0.594 local terms energy: -70.717571 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -2.861 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -197.244547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.244547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.244547 (E_RNA) where: Base-Base interactions energy: -130.540 where: short stacking energy: -61.782 Base-Backbone interact. energy: -0.205 local terms energy: -66.499244 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -199.087068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.087068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.087068 (E_RNA) where: Base-Base interactions energy: -126.711 where: short stacking energy: -58.779 Base-Backbone interact. energy: 0.024 local terms energy: -72.399701 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -18.852 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: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -191.808351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.808351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.808351 (E_RNA) where: Base-Base interactions energy: -122.791 where: short stacking energy: -54.738 Base-Backbone interact. energy: -0.486 local terms energy: -68.530711 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -162.825325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.825325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.825325 (E_RNA) where: Base-Base interactions energy: -106.366 where: short stacking energy: -40.498 Base-Backbone interact. energy: -0.060 local terms energy: -56.399294 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -9.199 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: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -149.606171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.606171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.606171 (E_RNA) where: Base-Base interactions energy: -102.839 where: short stacking energy: -42.433 Base-Backbone interact. energy: -0.472 local terms energy: -46.295115 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -9.900 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -4.841 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: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -162.646911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.646911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.646911 (E_RNA) where: Base-Base interactions energy: -105.540 where: short stacking energy: -48.701 Base-Backbone interact. energy: 0.988 local terms energy: -58.095152 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -9.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -82.995031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.995031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.995031 (E_RNA) where: Base-Base interactions energy: -32.327 where: short stacking energy: -24.585 Base-Backbone interact. energy: -0.447 local terms energy: -50.220659 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -11.604 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -11.152 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: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -107.491452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.491452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.491452 (E_RNA) where: Base-Base interactions energy: -58.457 where: short stacking energy: -29.275 Base-Backbone interact. energy: -0.392 local terms energy: -48.642388 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -9.526 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -4.619 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: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -231.080897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.080897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.080897 (E_RNA) where: Base-Base interactions energy: -159.790 where: short stacking energy: -70.903 Base-Backbone interact. energy: -0.047 local terms energy: -71.243968 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -21.627 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: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -208.834180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.834180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.834180 (E_RNA) where: Base-Base interactions energy: -140.410 where: short stacking energy: -70.562 Base-Backbone interact. energy: -0.172 local terms energy: -68.251993 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -207.270046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.270046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.270046 (E_RNA) where: Base-Base interactions energy: -132.783 where: short stacking energy: -61.634 Base-Backbone interact. energy: -0.393 local terms energy: -74.094131 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -17.822 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: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -194.804280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.804280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.804280 (E_RNA) where: Base-Base interactions energy: -124.915 where: short stacking energy: -56.591 Base-Backbone interact. energy: -0.103 local terms energy: -69.786520 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -195.927794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.927794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.927794 (E_RNA) where: Base-Base interactions energy: -139.705 where: short stacking energy: -54.221 Base-Backbone interact. energy: -0.638 local terms energy: -55.584217 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -169.288985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.288985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.288985 (E_RNA) where: Base-Base interactions energy: -104.030 where: short stacking energy: -58.615 Base-Backbone interact. energy: -0.029 local terms energy: -65.230223 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -11.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -154.881999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.881999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.881999 (E_RNA) where: Base-Base interactions energy: -89.713 where: short stacking energy: -51.240 Base-Backbone interact. energy: -0.831 local terms energy: -64.337459 where: bonds (distance) C4'-P energy: -10.925 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -8.531 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -154.942150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.942150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.942150 (E_RNA) where: Base-Base interactions energy: -95.584 where: short stacking energy: -54.065 Base-Backbone interact. energy: 1.259 local terms energy: -60.617513 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -9.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -92.456650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.456650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.456650 (E_RNA) where: Base-Base interactions energy: -40.374 where: short stacking energy: -33.989 Base-Backbone interact. energy: -0.087 local terms energy: -51.994933 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -87.277098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.277098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.277098 (E_RNA) where: Base-Base interactions energy: -46.990 where: short stacking energy: -32.003 Base-Backbone interact. energy: 0.753 local terms energy: -41.039809 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -4.280 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -219.110606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.110606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.110606 (E_RNA) where: Base-Base interactions energy: -141.367 where: short stacking energy: -60.479 Base-Backbone interact. energy: -0.353 local terms energy: -77.390564 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -17.231 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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -210.323510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.323510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.323510 (E_RNA) where: Base-Base interactions energy: -144.800 where: short stacking energy: -66.688 Base-Backbone interact. energy: -0.500 local terms energy: -65.023528 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -204.860788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.860788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.860788 (E_RNA) where: Base-Base interactions energy: -132.396 where: short stacking energy: -62.992 Base-Backbone interact. energy: -0.736 local terms energy: -71.728496 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -13.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -206.460468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.460468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.460468 (E_RNA) where: Base-Base interactions energy: -134.159 where: short stacking energy: -59.220 Base-Backbone interact. energy: -0.010 local terms energy: -72.291709 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -3.774 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -188.088017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.088017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.088017 (E_RNA) where: Base-Base interactions energy: -111.532 where: short stacking energy: -55.487 Base-Backbone interact. energy: -0.187 local terms energy: -76.369008 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -17.611 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: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -170.790131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.790131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.790131 (E_RNA) where: Base-Base interactions energy: -103.947 where: short stacking energy: -53.145 Base-Backbone interact. energy: 0.014 local terms energy: -66.857131 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -157.626927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.626927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.626927 (E_RNA) where: Base-Base interactions energy: -97.205 where: short stacking energy: -48.142 Base-Backbone interact. energy: -0.125 local terms energy: -60.296585 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -172.345410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.345410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.345410 (E_RNA) where: Base-Base interactions energy: -108.605 where: short stacking energy: -53.193 Base-Backbone interact. energy: -1.046 local terms energy: -62.694342 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -9.175 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -91.345154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.345154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.345154 (E_RNA) where: Base-Base interactions energy: -31.608 where: short stacking energy: -19.688 Base-Backbone interact. energy: -0.758 local terms energy: -58.979100 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -10.454 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -72.575081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.575081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.575081 (E_RNA) where: Base-Base interactions energy: -28.030 where: short stacking energy: -24.671 Base-Backbone interact. energy: 0.064 local terms energy: -44.609300 where: bonds (distance) C4'-P energy: -9.337 bonds (distance) P-C4' energy: -10.141 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -223.731546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.731546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.731546 (E_RNA) where: Base-Base interactions energy: -147.458 where: short stacking energy: -62.292 Base-Backbone interact. energy: -0.043 local terms energy: -76.230231 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -18.529 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: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -208.938006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.938006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.938006 (E_RNA) where: Base-Base interactions energy: -142.227 where: short stacking energy: -59.172 Base-Backbone interact. energy: -0.244 local terms energy: -66.467001 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -13.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -203.349742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.349742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.349742 (E_RNA) where: Base-Base interactions energy: -131.105 where: short stacking energy: -62.687 Base-Backbone interact. energy: -0.002 local terms energy: -72.241806 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -206.401967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.401967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.401967 (E_RNA) where: Base-Base interactions energy: -131.025 where: short stacking energy: -62.738 Base-Backbone interact. energy: -0.037 local terms energy: -75.339629 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -15.256 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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -204.463906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.463906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.463906 (E_RNA) where: Base-Base interactions energy: -128.994 where: short stacking energy: -66.069 Base-Backbone interact. energy: -0.002 local terms energy: -75.468081 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -21.099 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: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -156.663104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.663104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.663104 (E_RNA) where: Base-Base interactions energy: -98.756 where: short stacking energy: -41.278 Base-Backbone interact. energy: -0.772 local terms energy: -57.135023 where: bonds (distance) C4'-P energy: -10.287 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -6.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -179.456445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.456445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.456445 (E_RNA) where: Base-Base interactions energy: -122.937 where: short stacking energy: -44.145 Base-Backbone interact. energy: -0.592 local terms energy: -55.928123 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -11.148 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -15.614 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -137.101010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.101010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.101010 (E_RNA) where: Base-Base interactions energy: -94.613 where: short stacking energy: -48.121 Base-Backbone interact. energy: -0.360 local terms energy: -42.127977 where: bonds (distance) C4'-P energy: -8.806 bonds (distance) P-C4' energy: -9.961 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -119.972790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.972790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.972790 (E_RNA) where: Base-Base interactions energy: -59.736 where: short stacking energy: -29.972 Base-Backbone interact. energy: -0.117 local terms energy: -60.119807 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -9.572 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -81.888414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.888414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.888414 (E_RNA) where: Base-Base interactions energy: -35.203 where: short stacking energy: -20.762 Base-Backbone interact. energy: -0.275 local terms energy: -46.410065 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -222.379173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.379173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.379173 (E_RNA) where: Base-Base interactions energy: -151.562 where: short stacking energy: -67.445 Base-Backbone interact. energy: -0.214 local terms energy: -70.603388 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -216.059409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.059409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.059409 (E_RNA) where: Base-Base interactions energy: -146.967 where: short stacking energy: -63.001 Base-Backbone interact. energy: -0.009 local terms energy: -69.083440 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -203.324505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.324505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.324505 (E_RNA) where: Base-Base interactions energy: -136.980 where: short stacking energy: -54.008 Base-Backbone interact. energy: 0.240 local terms energy: -66.584009 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -194.503406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.503406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.503406 (E_RNA) where: Base-Base interactions energy: -129.193 where: short stacking energy: -55.977 Base-Backbone interact. energy: -0.309 local terms energy: -65.001186 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -11.854 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: 381 Temperature: 1.100000 Total energy: -201.229018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.229018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.229018 (E_RNA) where: Base-Base interactions energy: -133.230 where: short stacking energy: -62.532 Base-Backbone interact. energy: -0.010 local terms energy: -67.988848 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -182.608162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.608162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.608162 (E_RNA) where: Base-Base interactions energy: -114.706 where: short stacking energy: -52.269 Base-Backbone interact. energy: -0.146 local terms energy: -67.756701 where: bonds (distance) C4'-P energy: -7.159 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -12.224 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: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -156.571894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.571894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.571894 (E_RNA) where: Base-Base interactions energy: -88.213 where: short stacking energy: -45.646 Base-Backbone interact. energy: 1.877 local terms energy: -70.235937 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -12.643 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: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -115.195190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.195190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.195190 (E_RNA) where: Base-Base interactions energy: -56.520 where: short stacking energy: -32.976 Base-Backbone interact. energy: -0.715 local terms energy: -57.959977 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -111.011042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.011042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.011042 (E_RNA) where: Base-Base interactions energy: -60.735 where: short stacking energy: -25.287 Base-Backbone interact. energy: 0.096 local terms energy: -50.371783 where: bonds (distance) C4'-P energy: -9.089 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -73.633574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.633574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.633574 (E_RNA) where: Base-Base interactions energy: -22.580 where: short stacking energy: -18.196 Base-Backbone interact. energy: -0.281 local terms energy: -50.772754 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -225.366249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.366249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.366249 (E_RNA) where: Base-Base interactions energy: -150.597 where: short stacking energy: -67.445 Base-Backbone interact. energy: -0.017 local terms energy: -74.752343 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -216.037030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.037030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.037030 (E_RNA) where: Base-Base interactions energy: -140.836 where: short stacking energy: -65.304 Base-Backbone interact. energy: -0.236 local terms energy: -74.965279 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -218.581111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.581111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.581111 (E_RNA) where: Base-Base interactions energy: -140.757 where: short stacking energy: -70.163 Base-Backbone interact. energy: -0.435 local terms energy: -77.389670 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -203.599362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.599362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.599362 (E_RNA) where: Base-Base interactions energy: -143.041 where: short stacking energy: -63.726 Base-Backbone interact. energy: -0.147 local terms energy: -60.411055 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -3.284 tors. eta vs tors. theta energy: -10.879 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: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -197.477019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.477019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.477019 (E_RNA) where: Base-Base interactions energy: -130.377 where: short stacking energy: -58.557 Base-Backbone interact. energy: -0.005 local terms energy: -67.095356 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -11.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -180.999146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.999146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.999146 (E_RNA) where: Base-Base interactions energy: -114.940 where: short stacking energy: -58.083 Base-Backbone interact. energy: -0.745 local terms energy: -65.314093 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -15.516 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: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -170.493430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.493430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.493430 (E_RNA) where: Base-Base interactions energy: -107.610 where: short stacking energy: -57.004 Base-Backbone interact. energy: -0.425 local terms energy: -62.458916 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -10.281 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -105.472075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.472075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.472075 (E_RNA) where: Base-Base interactions energy: -50.633 where: short stacking energy: -38.727 Base-Backbone interact. energy: -0.609 local terms energy: -54.230131 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -103.482204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.482204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.482204 (E_RNA) where: Base-Base interactions energy: -66.997 where: short stacking energy: -28.132 Base-Backbone interact. energy: 0.570 local terms energy: -37.054922 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -7.381 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: 3.387 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -91.489720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.489720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.489720 (E_RNA) where: Base-Base interactions energy: -36.512 where: short stacking energy: -35.225 Base-Backbone interact. energy: -0.329 local terms energy: -54.649033 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -228.866771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.866771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.866771 (E_RNA) where: Base-Base interactions energy: -153.406 where: short stacking energy: -67.681 Base-Backbone interact. energy: -0.011 local terms energy: -75.449731 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -208.804641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.804641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.804641 (E_RNA) where: Base-Base interactions energy: -127.491 where: short stacking energy: -65.114 Base-Backbone interact. energy: -0.709 local terms energy: -80.604122 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -200.870027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.870027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.870027 (E_RNA) where: Base-Base interactions energy: -133.987 where: short stacking energy: -61.560 Base-Backbone interact. energy: 0.146 local terms energy: -67.029127 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -14.012 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: 383 Temperature: 1.050000 Total energy: -205.219896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.219896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.219896 (E_RNA) where: Base-Base interactions energy: -130.019 where: short stacking energy: -64.698 Base-Backbone interact. energy: -0.003 local terms energy: -75.197600 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -198.180744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.180744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.180744 (E_RNA) where: Base-Base interactions energy: -135.035 where: short stacking energy: -51.739 Base-Backbone interact. energy: -0.082 local terms energy: -63.063519 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -178.168734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.168734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.168734 (E_RNA) where: Base-Base interactions energy: -107.110 where: short stacking energy: -57.496 Base-Backbone interact. energy: -0.800 local terms energy: -70.258605 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -166.935893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.935893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.935893 (E_RNA) where: Base-Base interactions energy: -104.464 where: short stacking energy: -57.487 Base-Backbone interact. energy: -0.034 local terms energy: -62.437335 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -115.311366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.311366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.311366 (E_RNA) where: Base-Base interactions energy: -55.556 where: short stacking energy: -37.113 Base-Backbone interact. energy: -0.009 local terms energy: -59.745964 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -87.592686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.592686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.592686 (E_RNA) where: Base-Base interactions energy: -36.220 where: short stacking energy: -23.249 Base-Backbone interact. energy: -0.281 local terms energy: -51.091696 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -1.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -80.785677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.785677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.785677 (E_RNA) where: Base-Base interactions energy: -33.091 where: short stacking energy: -21.128 Base-Backbone interact. energy: -0.147 local terms energy: -47.547740 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: 4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -236.464656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.464656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.464656 (E_RNA) where: Base-Base interactions energy: -156.297 where: short stacking energy: -71.161 Base-Backbone interact. energy: -0.214 local terms energy: -79.953844 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -21.233 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: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -216.551778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.551778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.551778 (E_RNA) where: Base-Base interactions energy: -145.706 where: short stacking energy: -71.339 Base-Backbone interact. energy: -0.001 local terms energy: -70.844829 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -200.518021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.518021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.518021 (E_RNA) where: Base-Base interactions energy: -123.400 where: short stacking energy: -61.196 Base-Backbone interact. energy: -0.002 local terms energy: -77.115376 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -215.498163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.498163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.498163 (E_RNA) where: Base-Base interactions energy: -142.142 where: short stacking energy: -64.399 Base-Backbone interact. energy: -0.025 local terms energy: -73.331543 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -186.226165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.226165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.226165 (E_RNA) where: Base-Base interactions energy: -122.841 where: short stacking energy: -59.291 Base-Backbone interact. energy: -0.084 local terms energy: -63.301126 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -15.889 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: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -189.406190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.406190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.406190 (E_RNA) where: Base-Base interactions energy: -121.606 where: short stacking energy: -58.296 Base-Backbone interact. energy: -0.239 local terms energy: -67.560959 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -13.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -89.889149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.889149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.889149 (E_RNA) where: Base-Base interactions energy: -34.701 where: short stacking energy: -34.701 Base-Backbone interact. energy: -0.227 local terms energy: -54.960791 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -155.438037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.438037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.438037 (E_RNA) where: Base-Base interactions energy: -91.439 where: short stacking energy: -51.768 Base-Backbone interact. energy: -0.013 local terms energy: -63.985928 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -13.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -93.812821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.812821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.812821 (E_RNA) where: Base-Base interactions energy: -41.998 where: short stacking energy: -20.442 Base-Backbone interact. energy: -0.115 local terms energy: -51.699805 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -8.821 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -88.160121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.160121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.160121 (E_RNA) where: Base-Base interactions energy: -38.384 where: short stacking energy: -38.384 Base-Backbone interact. energy: -0.034 local terms energy: -49.742696 where: bonds (distance) C4'-P energy: -10.368 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -2.688 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -224.342275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.342275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.342275 (E_RNA) where: Base-Base interactions energy: -153.235 where: short stacking energy: -65.029 Base-Backbone interact. energy: -0.010 local terms energy: -71.098087 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -18.823 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: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -215.593248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.593248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.593248 (E_RNA) where: Base-Base interactions energy: -140.856 where: short stacking energy: -71.235 Base-Backbone interact. energy: 0.291 local terms energy: -75.028263 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -212.287591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.287591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.287591 (E_RNA) where: Base-Base interactions energy: -139.017 where: short stacking energy: -72.470 Base-Backbone interact. energy: -0.777 local terms energy: -72.494318 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -22.366 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: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -198.179450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.179450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.179450 (E_RNA) where: Base-Base interactions energy: -138.219 where: short stacking energy: -54.301 Base-Backbone interact. energy: -0.011 local terms energy: -59.949944 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -3.932 tors. eta vs tors. theta energy: -13.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -189.582768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.582768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.582768 (E_RNA) where: Base-Base interactions energy: -126.392 where: short stacking energy: -52.393 Base-Backbone interact. energy: 0.771 local terms energy: -63.961807 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -13.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -184.326704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.326704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.326704 (E_RNA) where: Base-Base interactions energy: -119.108 where: short stacking energy: -48.554 Base-Backbone interact. energy: -0.157 local terms energy: -65.062253 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -1.685 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -97.702524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.702524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.702524 (E_RNA) where: Base-Base interactions energy: -39.319 where: short stacking energy: -24.861 Base-Backbone interact. energy: -0.129 local terms energy: -58.254787 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -161.075473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.075473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.075473 (E_RNA) where: Base-Base interactions energy: -100.829 where: short stacking energy: -57.361 Base-Backbone interact. energy: 1.077 local terms energy: -61.324277 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -11.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -91.965795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.965795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.965795 (E_RNA) where: Base-Base interactions energy: -35.502 where: short stacking energy: -20.609 Base-Backbone interact. energy: -0.576 local terms energy: -55.887615 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -11.862 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -84.190300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.190300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.190300 (E_RNA) where: Base-Base interactions energy: -37.099 where: short stacking energy: -30.288 Base-Backbone interact. energy: 0.688 local terms energy: -47.778677 where: bonds (distance) C4'-P energy: -7.263 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -5.319 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: 386 Temperature: 0.900000 Total energy: -215.050072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.050072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.050072 (E_RNA) where: Base-Base interactions energy: -133.369 where: short stacking energy: -68.490 Base-Backbone interact. energy: -0.000 local terms energy: -81.681015 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -206.917099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.917099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.917099 (E_RNA) where: Base-Base interactions energy: -138.396 where: short stacking energy: -58.677 Base-Backbone interact. energy: -0.008 local terms energy: -68.513585 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -194.287937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.287937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.287937 (E_RNA) where: Base-Base interactions energy: -125.335 where: short stacking energy: -61.014 Base-Backbone interact. energy: -0.359 local terms energy: -68.593977 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -11.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -204.490012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.490012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.490012 (E_RNA) where: Base-Base interactions energy: -135.266 where: short stacking energy: -67.057 Base-Backbone interact. energy: -0.329 local terms energy: -68.894314 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -186.035881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.035881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.035881 (E_RNA) where: Base-Base interactions energy: -120.353 where: short stacking energy: -52.393 Base-Backbone interact. energy: -0.418 local terms energy: -65.264812 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -13.615 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: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -173.736362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.736362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.736362 (E_RNA) where: Base-Base interactions energy: -115.213 where: short stacking energy: -46.165 Base-Backbone interact. energy: 0.367 local terms energy: -58.890366 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -154.155501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.155501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.155501 (E_RNA) where: Base-Base interactions energy: -88.673 where: short stacking energy: -38.694 Base-Backbone interact. energy: 0.836 local terms energy: -66.317644 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -9.807 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: 386 Temperature: 1.250000 Total energy: -85.647798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.647798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.647798 (E_RNA) where: Base-Base interactions energy: -30.226 where: short stacking energy: -27.639 Base-Backbone interact. energy: -0.033 local terms energy: -55.388723 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -93.247446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.247446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.247446 (E_RNA) where: Base-Base interactions energy: -38.067 where: short stacking energy: -35.277 Base-Backbone interact. energy: -0.138 local terms energy: -55.042811 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -88.026190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.026190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.026190 (E_RNA) where: Base-Base interactions energy: -39.295 where: short stacking energy: -23.600 Base-Backbone interact. energy: 0.109 local terms energy: -48.839991 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -9.788 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -215.017064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.017064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.017064 (E_RNA) where: Base-Base interactions energy: -139.603 where: short stacking energy: -68.998 Base-Backbone interact. energy: -0.413 local terms energy: -75.001504 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -6.505 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: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -210.911331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.911331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.911331 (E_RNA) where: Base-Base interactions energy: -144.304 where: short stacking energy: -63.384 Base-Backbone interact. energy: -0.030 local terms energy: -66.577164 where: bonds (distance) C4'-P energy: -10.805 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -195.974337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.974337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.974337 (E_RNA) where: Base-Base interactions energy: -128.971 where: short stacking energy: -66.347 Base-Backbone interact. energy: -0.099 local terms energy: -66.904246 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -10.895 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -210.572561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.572561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.572561 (E_RNA) where: Base-Base interactions energy: -137.849 where: short stacking energy: -67.138 Base-Backbone interact. energy: -0.003 local terms energy: -72.720707 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -19.419 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: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -181.508612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.508612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.508612 (E_RNA) where: Base-Base interactions energy: -116.447 where: short stacking energy: -52.282 Base-Backbone interact. energy: -0.157 local terms energy: -64.904840 where: bonds (distance) C4'-P energy: -8.817 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -167.987370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.987370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.987370 (E_RNA) where: Base-Base interactions energy: -107.373 where: short stacking energy: -45.363 Base-Backbone interact. energy: -0.264 local terms energy: -60.350843 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -7.926 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -176.534147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.534147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.534147 (E_RNA) where: Base-Base interactions energy: -116.742 where: short stacking energy: -49.350 Base-Backbone interact. energy: -0.043 local terms energy: -59.749104 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -104.928768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.928768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.928768 (E_RNA) where: Base-Base interactions energy: -39.472 where: short stacking energy: -28.693 Base-Backbone interact. energy: -0.068 local terms energy: -65.389108 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -13.538 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: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -89.898916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.898916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.898916 (E_RNA) where: Base-Base interactions energy: -39.498 where: short stacking energy: -33.139 Base-Backbone interact. energy: -0.161 local terms energy: -50.239738 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -9.005 flat angles P-C4'-P energy: -8.766 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: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -80.544611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.544611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.544611 (E_RNA) where: Base-Base interactions energy: -32.444 where: short stacking energy: -23.680 Base-Backbone interact. energy: -0.017 local terms energy: -48.083424 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -10.113 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -218.879680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.879680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.879680 (E_RNA) where: Base-Base interactions energy: -142.155 where: short stacking energy: -68.513 Base-Backbone interact. energy: -0.003 local terms energy: -76.721547 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -19.313 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: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -223.045259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.045259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.045259 (E_RNA) where: Base-Base interactions energy: -151.376 where: short stacking energy: -68.593 Base-Backbone interact. energy: -0.099 local terms energy: -71.570699 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -218.622619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.622619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.622619 (E_RNA) where: Base-Base interactions energy: -139.046 where: short stacking energy: -69.199 Base-Backbone interact. energy: -0.006 local terms energy: -79.571166 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -216.555992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.555992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.555992 (E_RNA) where: Base-Base interactions energy: -139.463 where: short stacking energy: -61.789 Base-Backbone interact. energy: -0.230 local terms energy: -76.862109 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -199.814431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.814431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.814431 (E_RNA) where: Base-Base interactions energy: -128.630 where: short stacking energy: -62.274 Base-Backbone interact. energy: -0.014 local terms energy: -71.170082 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -172.737675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.737675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.737675 (E_RNA) where: Base-Base interactions energy: -113.990 where: short stacking energy: -49.437 Base-Backbone interact. energy: -0.164 local terms energy: -58.582900 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -8.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -181.297909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.297909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.297909 (E_RNA) where: Base-Base interactions energy: -117.162 where: short stacking energy: -54.045 Base-Backbone interact. energy: 0.259 local terms energy: -64.394200 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -96.611328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.611328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.611328 (E_RNA) where: Base-Base interactions energy: -34.674 where: short stacking energy: -34.016 Base-Backbone interact. energy: -0.016 local terms energy: -61.920870 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -8.332 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -78.906921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.906921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.906921 (E_RNA) where: Base-Base interactions energy: -30.063 where: short stacking energy: -29.910 Base-Backbone interact. energy: 1.678 local terms energy: -50.521593 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -10.044 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -75.509082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.509082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.509082 (E_RNA) where: Base-Base interactions energy: -22.186 where: short stacking energy: -21.726 Base-Backbone interact. energy: -0.254 local terms energy: -53.069408 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: 1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -215.264934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.264934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.264934 (E_RNA) where: Base-Base interactions energy: -140.360 where: short stacking energy: -66.492 Base-Backbone interact. energy: 0.012 local terms energy: -74.916501 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -18.064 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: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -219.085876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.085876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.085876 (E_RNA) where: Base-Base interactions energy: -138.750 where: short stacking energy: -72.836 Base-Backbone interact. energy: 1.327 local terms energy: -81.663199 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -224.264372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.264372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.264372 (E_RNA) where: Base-Base interactions energy: -153.072 where: short stacking energy: -68.836 Base-Backbone interact. energy: -0.159 local terms energy: -71.033756 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -5.017 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: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -212.927775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.927775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.927775 (E_RNA) where: Base-Base interactions energy: -146.734 where: short stacking energy: -68.581 Base-Backbone interact. energy: -0.106 local terms energy: -66.087728 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -11.384 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -195.927904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.927904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.927904 (E_RNA) where: Base-Base interactions energy: -124.009 where: short stacking energy: -57.749 Base-Backbone interact. energy: -0.045 local terms energy: -71.873676 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -16.790 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: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -167.886981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.886981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.886981 (E_RNA) where: Base-Base interactions energy: -103.512 where: short stacking energy: -50.368 Base-Backbone interact. energy: 0.072 local terms energy: -64.447470 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -11.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -156.134553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.134553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.134553 (E_RNA) where: Base-Base interactions energy: -102.781 where: short stacking energy: -36.926 Base-Backbone interact. energy: -0.216 local terms energy: -53.137368 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -7.803 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -5.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -92.040683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.040683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.040683 (E_RNA) where: Base-Base interactions energy: -39.097 where: short stacking energy: -38.548 Base-Backbone interact. energy: 1.386 local terms energy: -54.329425 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -3.830 tors. eta vs tors. theta energy: -3.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -94.568461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.568461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.568461 (E_RNA) where: Base-Base interactions energy: -34.482 where: short stacking energy: -34.482 Base-Backbone interact. energy: -0.010 local terms energy: -60.076765 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -80.080835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.080835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.080835 (E_RNA) where: Base-Base interactions energy: -34.659 where: short stacking energy: -27.780 Base-Backbone interact. energy: 0.632 local terms energy: -46.053496 where: bonds (distance) C4'-P energy: -10.378 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -225.988215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.988215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.988215 (E_RNA) where: Base-Base interactions energy: -140.327 where: short stacking energy: -75.044 Base-Backbone interact. energy: -0.005 local terms energy: -85.655692 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -217.800461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.800461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.800461 (E_RNA) where: Base-Base interactions energy: -140.357 where: short stacking energy: -69.321 Base-Backbone interact. energy: -0.001 local terms energy: -77.442495 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -216.276435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.276435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.276435 (E_RNA) where: Base-Base interactions energy: -147.434 where: short stacking energy: -61.552 Base-Backbone interact. energy: -0.028 local terms energy: -68.814598 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -190.930778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.930778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.930778 (E_RNA) where: Base-Base interactions energy: -119.545 where: short stacking energy: -57.660 Base-Backbone interact. energy: -0.002 local terms energy: -71.384382 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -189.999751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.999751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.999751 (E_RNA) where: Base-Base interactions energy: -125.317 where: short stacking energy: -52.392 Base-Backbone interact. energy: -0.093 local terms energy: -64.589720 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -7.318 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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -162.115607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.115607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.115607 (E_RNA) where: Base-Base interactions energy: -102.925 where: short stacking energy: -37.815 Base-Backbone interact. energy: -0.324 local terms energy: -58.865902 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -9.393 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -178.604742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.604742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.604742 (E_RNA) where: Base-Base interactions energy: -109.554 where: short stacking energy: -63.258 Base-Backbone interact. energy: 0.083 local terms energy: -69.134461 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -11.286 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -92.901677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.901677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.901677 (E_RNA) where: Base-Base interactions energy: -43.238 where: short stacking energy: -43.238 Base-Backbone interact. energy: 2.883 local terms energy: -52.546277 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -2.114 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -87.838652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.838652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.838652 (E_RNA) where: Base-Base interactions energy: -27.816 where: short stacking energy: -26.032 Base-Backbone interact. energy: -0.175 local terms energy: -59.848124 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: 1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -87.150359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.150359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.150359 (E_RNA) where: Base-Base interactions energy: -40.048 where: short stacking energy: -26.187 Base-Backbone interact. energy: -0.416 local terms energy: -46.686276 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: 1.296 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: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -216.696217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.696217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.696217 (E_RNA) where: Base-Base interactions energy: -135.753 where: short stacking energy: -65.208 Base-Backbone interact. energy: -0.002 local terms energy: -80.941129 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -9.534 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: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -221.359178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.359178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.359178 (E_RNA) where: Base-Base interactions energy: -148.567 where: short stacking energy: -73.026 Base-Backbone interact. energy: -0.051 local terms energy: -72.741288 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -10.170 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -17.903 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: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -205.488336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.488336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.488336 (E_RNA) where: Base-Base interactions energy: -137.954 where: short stacking energy: -56.802 Base-Backbone interact. energy: -0.450 local terms energy: -67.084479 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -12.855 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: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -212.014252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.014252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.014252 (E_RNA) where: Base-Base interactions energy: -143.666 where: short stacking energy: -63.495 Base-Backbone interact. energy: -0.028 local terms energy: -68.320377 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -18.233 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: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -187.990492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.990492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.990492 (E_RNA) where: Base-Base interactions energy: -125.173 where: short stacking energy: -49.930 Base-Backbone interact. energy: -0.016 local terms energy: -62.801523 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -9.403 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -166.540917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.540917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.540917 (E_RNA) where: Base-Base interactions energy: -102.324 where: short stacking energy: -51.763 Base-Backbone interact. energy: -0.851 local terms energy: -63.366048 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -9.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -153.636944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.636944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.636944 (E_RNA) where: Base-Base interactions energy: -82.772 where: short stacking energy: -44.275 Base-Backbone interact. energy: -0.116 local terms energy: -70.749556 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -13.012 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: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -93.056588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.056588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.056588 (E_RNA) where: Base-Base interactions energy: -32.826 where: short stacking energy: -32.826 Base-Backbone interact. energy: -0.402 local terms energy: -59.828510 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -85.824429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.824429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.824429 (E_RNA) where: Base-Base interactions energy: -31.990 where: short stacking energy: -26.941 Base-Backbone interact. energy: 0.687 local terms energy: -54.521262 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -81.409607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.409607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.409607 (E_RNA) where: Base-Base interactions energy: -29.591 where: short stacking energy: -27.499 Base-Backbone interact. energy: -0.174 local terms energy: -51.644434 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -6.684 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: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -220.861963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.861963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.861963 (E_RNA) where: Base-Base interactions energy: -146.911 where: short stacking energy: -80.071 Base-Backbone interact. energy: -0.002 local terms energy: -73.948921 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -9.265 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: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -209.374760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.374760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.374760 (E_RNA) where: Base-Base interactions energy: -131.806 where: short stacking energy: -74.366 Base-Backbone interact. energy: -0.058 local terms energy: -77.511476 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -10.274 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -223.314312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.314312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.314312 (E_RNA) where: Base-Base interactions energy: -161.530 where: short stacking energy: -70.251 Base-Backbone interact. energy: -0.341 local terms energy: -61.443142 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -2.373 tors. eta vs tors. theta energy: -16.799 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: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -193.267900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.267900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.267900 (E_RNA) where: Base-Base interactions energy: -121.605 where: short stacking energy: -48.716 Base-Backbone interact. energy: -0.075 local terms energy: -71.587164 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -10.225 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: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -185.955745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.955745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.955745 (E_RNA) where: Base-Base interactions energy: -122.682 where: short stacking energy: -55.226 Base-Backbone interact. energy: -0.025 local terms energy: -63.249263 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -17.043 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: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -157.300423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.300423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.300423 (E_RNA) where: Base-Base interactions energy: -88.364 where: short stacking energy: -47.873 Base-Backbone interact. energy: -1.056 local terms energy: -67.880362 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -140.745215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.745215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.745215 (E_RNA) where: Base-Base interactions energy: -85.011 where: short stacking energy: -41.598 Base-Backbone interact. energy: -0.874 local terms energy: -54.861000 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -79.411404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.411404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.411404 (E_RNA) where: Base-Base interactions energy: -36.353 where: short stacking energy: -11.608 Base-Backbone interact. energy: 1.985 local terms energy: -45.044274 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: 10.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -89.733743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.733743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.733743 (E_RNA) where: Base-Base interactions energy: -35.194 where: short stacking energy: -20.303 Base-Backbone interact. energy: -0.304 local terms energy: -54.236149 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -9.642 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: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -78.301792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.301792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.301792 (E_RNA) where: Base-Base interactions energy: -30.676 where: short stacking energy: -28.916 Base-Backbone interact. energy: -0.172 local terms energy: -47.453601 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -221.663474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.663474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.663474 (E_RNA) where: Base-Base interactions energy: -139.510 where: short stacking energy: -76.621 Base-Backbone interact. energy: -0.435 local terms energy: -81.718094 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -22.529 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: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -220.907278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.907278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.907278 (E_RNA) where: Base-Base interactions energy: -149.220 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.783 local terms energy: -70.904058 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -196.433578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.433578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.433578 (E_RNA) where: Base-Base interactions energy: -113.725 where: short stacking energy: -60.778 Base-Backbone interact. energy: -0.013 local terms energy: -82.695885 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -14.894 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -194.002414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.002414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.002414 (E_RNA) where: Base-Base interactions energy: -126.342 where: short stacking energy: -54.979 Base-Backbone interact. energy: -0.155 local terms energy: -67.506262 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -9.818 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: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -191.924352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.924352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.924352 (E_RNA) where: Base-Base interactions energy: -119.216 where: short stacking energy: -62.565 Base-Backbone interact. energy: -0.576 local terms energy: -72.132341 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -142.970730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.970730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.970730 (E_RNA) where: Base-Base interactions energy: -85.180 where: short stacking energy: -42.292 Base-Backbone interact. energy: 0.126 local terms energy: -57.915948 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -13.139 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: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -157.851528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.851528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.851528 (E_RNA) where: Base-Base interactions energy: -99.173 where: short stacking energy: -50.282 Base-Backbone interact. energy: -0.240 local terms energy: -58.438959 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -97.549331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.549331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.549331 (E_RNA) where: Base-Base interactions energy: -41.789 where: short stacking energy: -30.226 Base-Backbone interact. energy: -0.262 local terms energy: -55.498182 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -9.884 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: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -89.772068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.772068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.772068 (E_RNA) where: Base-Base interactions energy: -36.958 where: short stacking energy: -32.058 Base-Backbone interact. energy: -0.046 local terms energy: -52.768014 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -1.906 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -80.013127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.013127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.013127 (E_RNA) where: Base-Base interactions energy: -27.031 where: short stacking energy: -27.031 Base-Backbone interact. energy: -0.104 local terms energy: -52.878505 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -6.298 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: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -221.712484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.712484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.712484 (E_RNA) where: Base-Base interactions energy: -150.147 where: short stacking energy: -67.994 Base-Backbone interact. energy: 0.495 local terms energy: -72.060272 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -7.157 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: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -221.478652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.478652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.478652 (E_RNA) where: Base-Base interactions energy: -141.182 where: short stacking energy: -75.856 Base-Backbone interact. energy: -0.001 local terms energy: -80.295224 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -21.897 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: 394 Temperature: 1.000000 Total energy: -212.268327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.268327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.268327 (E_RNA) where: Base-Base interactions energy: -136.806 where: short stacking energy: -71.394 Base-Backbone interact. energy: -0.218 local terms energy: -75.244734 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -19.696 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: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -208.271212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.271212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.271212 (E_RNA) where: Base-Base interactions energy: -134.236 where: short stacking energy: -64.839 Base-Backbone interact. energy: -0.071 local terms energy: -73.963954 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -10.854 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -181.664581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.664581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.664581 (E_RNA) where: Base-Base interactions energy: -114.480 where: short stacking energy: -55.769 Base-Backbone interact. energy: -0.342 local terms energy: -66.842743 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -151.981878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.981878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.981878 (E_RNA) where: Base-Base interactions energy: -92.265 where: short stacking energy: -46.383 Base-Backbone interact. energy: -0.767 local terms energy: -58.949678 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -9.956 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: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -185.953497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.953497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.953497 (E_RNA) where: Base-Base interactions energy: -117.422 where: short stacking energy: -47.251 Base-Backbone interact. energy: -0.349 local terms energy: -68.182744 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -16.971 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -88.760115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.760115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.760115 (E_RNA) where: Base-Base interactions energy: -40.709 where: short stacking energy: -40.709 Base-Backbone interact. energy: -0.270 local terms energy: -47.780664 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -8.456 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -8.701 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -77.165454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.165454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.165454 (E_RNA) where: Base-Base interactions energy: -23.744 where: short stacking energy: -20.999 Base-Backbone interact. energy: -0.305 local terms energy: -53.116571 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -10.428 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -85.292564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.292564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.292564 (E_RNA) where: Base-Base interactions energy: -30.094 where: short stacking energy: -24.720 Base-Backbone interact. energy: 0.108 local terms energy: -55.306624 where: bonds (distance) C4'-P energy: -8.694 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -9.277 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: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -215.221034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.221034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.221034 (E_RNA) where: Base-Base interactions energy: -141.806 where: short stacking energy: -66.336 Base-Backbone interact. energy: -0.043 local terms energy: -73.371881 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -217.093711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.093711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.093711 (E_RNA) where: Base-Base interactions energy: -138.029 where: short stacking energy: -69.893 Base-Backbone interact. energy: -0.020 local terms energy: -79.045240 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -18.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -218.022528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.022528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.022528 (E_RNA) where: Base-Base interactions energy: -140.102 where: short stacking energy: -72.959 Base-Backbone interact. energy: -0.004 local terms energy: -77.916688 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -196.835855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.835855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.835855 (E_RNA) where: Base-Base interactions energy: -122.485 where: short stacking energy: -65.059 Base-Backbone interact. energy: -0.280 local terms energy: -74.070513 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -194.046241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.046241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.046241 (E_RNA) where: Base-Base interactions energy: -118.538 where: short stacking energy: -59.506 Base-Backbone interact. energy: -0.089 local terms energy: -75.419041 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -18.611 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: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -182.952053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.952053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.952053 (E_RNA) where: Base-Base interactions energy: -133.542 where: short stacking energy: -55.818 Base-Backbone interact. energy: 0.065 local terms energy: -49.475537 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -8.860 flat angles P-C4'-P energy: -2.947 tors. eta vs tors. theta energy: -12.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -135.743584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.743584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.743584 (E_RNA) where: Base-Base interactions energy: -83.031 where: short stacking energy: -36.244 Base-Backbone interact. energy: -0.099 local terms energy: -52.613485 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -86.237644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.237644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.237644 (E_RNA) where: Base-Base interactions energy: -28.629 where: short stacking energy: -28.629 Base-Backbone interact. energy: -0.164 local terms energy: -57.444290 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -81.574950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.574950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.574950 (E_RNA) where: Base-Base interactions energy: -35.943 where: short stacking energy: -22.407 Base-Backbone interact. energy: -0.130 local terms energy: -45.501723 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -8.909 flat angles C4'-P-C4' energy: -9.806 flat angles P-C4'-P energy: -10.252 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: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -88.197841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.197841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.197841 (E_RNA) where: Base-Base interactions energy: -27.033 where: short stacking energy: -27.033 Base-Backbone interact. energy: 1.574 local terms energy: -62.739222 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -7.933 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: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -213.402439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.402439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.402439 (E_RNA) where: Base-Base interactions energy: -139.492 where: short stacking energy: -63.427 Base-Backbone interact. energy: 0.190 local terms energy: -74.100107 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -17.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -223.440322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.440322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.440322 (E_RNA) where: Base-Base interactions energy: -142.987 where: short stacking energy: -72.982 Base-Backbone interact. energy: -0.560 local terms energy: -79.892916 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -203.237440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.237440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.237440 (E_RNA) where: Base-Base interactions energy: -134.304 where: short stacking energy: -54.840 Base-Backbone interact. energy: -0.256 local terms energy: -68.677908 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -218.402162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.402162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.402162 (E_RNA) where: Base-Base interactions energy: -147.064 where: short stacking energy: -81.601 Base-Backbone interact. energy: -0.002 local terms energy: -71.335826 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -9.354 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -210.449500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.449500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.449500 (E_RNA) where: Base-Base interactions energy: -138.551 where: short stacking energy: -62.291 Base-Backbone interact. energy: -0.008 local terms energy: -71.890774 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -175.966241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.966241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.966241 (E_RNA) where: Base-Base interactions energy: -120.168 where: short stacking energy: -44.352 Base-Backbone interact. energy: -0.494 local terms energy: -55.304332 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -8.250 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -10.911 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: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -152.791420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.791420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.791420 (E_RNA) where: Base-Base interactions energy: -87.667 where: short stacking energy: -30.968 Base-Backbone interact. energy: -0.169 local terms energy: -64.955582 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -8.412 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: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -167.698734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.698734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.698734 (E_RNA) where: Base-Base interactions energy: -105.778 where: short stacking energy: -55.067 Base-Backbone interact. energy: -0.184 local terms energy: -61.736475 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -8.837 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -93.675008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.675008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.675008 (E_RNA) where: Base-Base interactions energy: -35.275 where: short stacking energy: -35.275 Base-Backbone interact. energy: -0.198 local terms energy: -58.202577 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -86.638814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.638814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.638814 (E_RNA) where: Base-Base interactions energy: -42.684 where: short stacking energy: -19.107 Base-Backbone interact. energy: -0.311 local terms energy: -43.643883 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -11.384 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: 3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -216.291398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.291398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.291398 (E_RNA) where: Base-Base interactions energy: -143.072 where: short stacking energy: -62.183 Base-Backbone interact. energy: -0.016 local terms energy: -73.204249 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -7.071 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: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -211.539135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.539135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.539135 (E_RNA) where: Base-Base interactions energy: -146.956 where: short stacking energy: -63.453 Base-Backbone interact. energy: -0.003 local terms energy: -64.580130 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -7.164 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: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -219.945758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.945758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.945758 (E_RNA) where: Base-Base interactions energy: -149.476 where: short stacking energy: -76.359 Base-Backbone interact. energy: -0.693 local terms energy: -69.777200 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -19.300 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: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -200.207220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.207220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.207220 (E_RNA) where: Base-Base interactions energy: -119.976 where: short stacking energy: -57.284 Base-Backbone interact. energy: -0.086 local terms energy: -80.145024 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -196.927409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.927409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.927409 (E_RNA) where: Base-Base interactions energy: -118.835 where: short stacking energy: -53.250 Base-Backbone interact. energy: -0.177 local terms energy: -77.915211 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -193.002820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.002820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.002820 (E_RNA) where: Base-Base interactions energy: -126.191 where: short stacking energy: -51.414 Base-Backbone interact. energy: -0.041 local terms energy: -66.771363 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -13.602 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: 397 Temperature: 1.200000 Total energy: -141.656002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.656002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.656002 (E_RNA) where: Base-Base interactions energy: -86.751 where: short stacking energy: -36.390 Base-Backbone interact. energy: 0.233 local terms energy: -55.137460 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -8.329 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: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -155.923347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.923347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.923347 (E_RNA) where: Base-Base interactions energy: -93.088 where: short stacking energy: -52.326 Base-Backbone interact. energy: -0.138 local terms energy: -62.697137 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -9.446 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -102.588642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.588642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.588642 (E_RNA) where: Base-Base interactions energy: -40.340 where: short stacking energy: -32.424 Base-Backbone interact. energy: -0.121 local terms energy: -62.128028 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -76.087612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.087612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.087612 (E_RNA) where: Base-Base interactions energy: -26.936 where: short stacking energy: -24.469 Base-Backbone interact. energy: -0.150 local terms energy: -49.001466 where: bonds (distance) C4'-P energy: -9.467 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -11.229 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -216.458648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.458648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.458648 (E_RNA) where: Base-Base interactions energy: -143.648 where: short stacking energy: -58.403 Base-Backbone interact. energy: -0.449 local terms energy: -72.361431 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -225.533783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.533783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.533783 (E_RNA) where: Base-Base interactions energy: -151.712 where: short stacking energy: -69.550 Base-Backbone interact. energy: -0.047 local terms energy: -73.774707 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -5.965 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: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -224.218209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.218209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.218209 (E_RNA) where: Base-Base interactions energy: -142.722 where: short stacking energy: -74.847 Base-Backbone interact. energy: -0.005 local terms energy: -81.491465 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -214.000373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.000373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.000373 (E_RNA) where: Base-Base interactions energy: -138.817 where: short stacking energy: -67.232 Base-Backbone interact. energy: -0.107 local terms energy: -75.076532 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -17.142 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: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -186.963575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.963575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.963575 (E_RNA) where: Base-Base interactions energy: -122.786 where: short stacking energy: -59.423 Base-Backbone interact. energy: -0.108 local terms energy: -64.068988 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -185.671810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.671810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.671810 (E_RNA) where: Base-Base interactions energy: -122.859 where: short stacking energy: -50.156 Base-Backbone interact. energy: -0.268 local terms energy: -62.544533 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -10.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -163.182648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.182648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.182648 (E_RNA) where: Base-Base interactions energy: -101.458 where: short stacking energy: -47.366 Base-Backbone interact. energy: -1.385 local terms energy: -60.339446 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -156.072441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.072441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.072441 (E_RNA) where: Base-Base interactions energy: -96.944 where: short stacking energy: -49.381 Base-Backbone interact. energy: -0.430 local terms energy: -58.698578 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -89.585167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.585167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.585167 (E_RNA) where: Base-Base interactions energy: -45.013 where: short stacking energy: -27.270 Base-Backbone interact. energy: -0.175 local terms energy: -44.396290 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -7.014 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -97.498820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.498820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.498820 (E_RNA) where: Base-Base interactions energy: -51.475 where: short stacking energy: -46.633 Base-Backbone interact. energy: -0.234 local terms energy: -45.790636 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -6.789 flat angles C4'-P-C4' energy: -10.129 flat angles P-C4'-P energy: -3.607 tors. eta vs tors. theta energy: -12.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -222.580887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.580887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.580887 (E_RNA) where: Base-Base interactions energy: -148.888 where: short stacking energy: -69.050 Base-Backbone interact. energy: -0.212 local terms energy: -73.480198 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -217.624446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.624446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.624446 (E_RNA) where: Base-Base interactions energy: -135.882 where: short stacking energy: -71.138 Base-Backbone interact. energy: -0.001 local terms energy: -81.741802 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -226.113758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.113758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.113758 (E_RNA) where: Base-Base interactions energy: -155.561 where: short stacking energy: -68.638 Base-Backbone interact. energy: -0.235 local terms energy: -70.317695 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -196.673351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.673351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.673351 (E_RNA) where: Base-Base interactions energy: -127.753 where: short stacking energy: -49.056 Base-Backbone interact. energy: -0.111 local terms energy: -68.809408 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -206.595049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.595049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.595049 (E_RNA) where: Base-Base interactions energy: -133.017 where: short stacking energy: -63.737 Base-Backbone interact. energy: -0.687 local terms energy: -72.891155 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -20.448 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: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -185.403881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.403881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.403881 (E_RNA) where: Base-Base interactions energy: -120.388 where: short stacking energy: -45.409 Base-Backbone interact. energy: -0.163 local terms energy: -64.852594 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -11.095 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: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -143.773722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.773722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.773722 (E_RNA) where: Base-Base interactions energy: -90.921 where: short stacking energy: -34.587 Base-Backbone interact. energy: -0.492 local terms energy: -52.359923 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -2.201 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: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -157.761600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.761600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.761600 (E_RNA) where: Base-Base interactions energy: -93.152 where: short stacking energy: -49.835 Base-Backbone interact. energy: 0.239 local terms energy: -64.848989 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -86.276338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.276338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.276338 (E_RNA) where: Base-Base interactions energy: -23.857 where: short stacking energy: -22.320 Base-Backbone interact. energy: 0.468 local terms energy: -62.886983 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -81.847186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.847186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.847186 (E_RNA) where: Base-Base interactions energy: -27.170 where: short stacking energy: -27.170 Base-Backbone interact. energy: -0.016 local terms energy: -54.661837 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -8.967 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: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -217.677460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.677460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.677460 (E_RNA) where: Base-Base interactions energy: -137.192 where: short stacking energy: -73.767 Base-Backbone interact. energy: -0.086 local terms energy: -80.399343 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -207.012671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.012671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.012671 (E_RNA) where: Base-Base interactions energy: -142.281 where: short stacking energy: -63.216 Base-Backbone interact. energy: -0.005 local terms energy: -64.727030 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -10.961 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -15.164 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: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -213.940622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.940622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.940622 (E_RNA) where: Base-Base interactions energy: -141.920 where: short stacking energy: -57.261 Base-Backbone interact. energy: -0.061 local terms energy: -71.960585 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -211.118078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.118078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.118078 (E_RNA) where: Base-Base interactions energy: -147.262 where: short stacking energy: -59.805 Base-Backbone interact. energy: -0.143 local terms energy: -63.712829 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -3.549 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -202.314347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.314347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.314347 (E_RNA) where: Base-Base interactions energy: -136.193 where: short stacking energy: -56.348 Base-Backbone interact. energy: -0.012 local terms energy: -66.109647 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -199.877119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.877119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.877119 (E_RNA) where: Base-Base interactions energy: -126.997 where: short stacking energy: -62.034 Base-Backbone interact. energy: -0.065 local terms energy: -72.814685 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -146.569060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.569060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.569060 (E_RNA) where: Base-Base interactions energy: -85.097 where: short stacking energy: -34.689 Base-Backbone interact. energy: -0.589 local terms energy: -60.883507 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -6.308 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: 400 Temperature: 1.250000 Total energy: -153.441265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.441265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.441265 (E_RNA) where: Base-Base interactions energy: -107.364 where: short stacking energy: -41.349 Base-Backbone interact. energy: -0.283 local terms energy: -45.795222 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -8.453 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -10.775 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: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -95.860682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.860682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.860682 (E_RNA) where: Base-Base interactions energy: -51.130 where: short stacking energy: -23.060 Base-Backbone interact. energy: -0.232 local terms energy: -44.498404 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: 0.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -81.267044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.267044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.267044 (E_RNA) where: Base-Base interactions energy: -33.053 where: short stacking energy: -25.069 Base-Backbone interact. energy: -0.001 local terms energy: -48.213484 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -1.486 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -221.839195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.839195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.839195 (E_RNA) where: Base-Base interactions energy: -143.961 where: short stacking energy: -74.453 Base-Backbone interact. energy: -0.003 local terms energy: -77.875100 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -227.124265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.124265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.124265 (E_RNA) where: Base-Base interactions energy: -148.022 where: short stacking energy: -69.852 Base-Backbone interact. energy: -0.889 local terms energy: -78.213174 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -209.707547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.707547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.707547 (E_RNA) where: Base-Base interactions energy: -144.320 where: short stacking energy: -62.485 Base-Backbone interact. energy: -0.003 local terms energy: -65.383999 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -5.356 tors. eta vs tors. theta energy: -16.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -193.891579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.891579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.891579 (E_RNA) where: Base-Base interactions energy: -130.571 where: short stacking energy: -61.895 Base-Backbone interact. energy: -0.016 local terms energy: -63.305138 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -12.201 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -15.346 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: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -195.979755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.979755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.979755 (E_RNA) where: Base-Base interactions energy: -134.260 where: short stacking energy: -57.769 Base-Backbone interact. energy: -0.009 local terms energy: -61.711107 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: -15.360 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: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -196.033689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.033689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.033689 (E_RNA) where: Base-Base interactions energy: -123.779 where: short stacking energy: -57.915 Base-Backbone interact. energy: -0.130 local terms energy: -72.124072 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -13.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -168.163942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.163942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.163942 (E_RNA) where: Base-Base interactions energy: -120.325 where: short stacking energy: -45.789 Base-Backbone interact. energy: -2.168 local terms energy: -45.670661 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -10.665 flat angles P-C4'-P energy: 0.198 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -140.619068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.619068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.619068 (E_RNA) where: Base-Base interactions energy: -83.509 where: short stacking energy: -35.708 Base-Backbone interact. energy: 1.666 local terms energy: -58.776641 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -11.246 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -7.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -80.227469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.227469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.227469 (E_RNA) where: Base-Base interactions energy: -35.565 where: short stacking energy: -24.971 Base-Backbone interact. energy: 0.156 local terms energy: -44.818149 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -8.364 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: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -78.239966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.239966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.239966 (E_RNA) where: Base-Base interactions energy: -26.895 where: short stacking energy: -26.895 Base-Backbone interact. energy: -0.119 local terms energy: -51.225844 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -232.179364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.179364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.179364 (E_RNA) where: Base-Base interactions energy: -157.420 where: short stacking energy: -68.127 Base-Backbone interact. energy: -0.084 local terms energy: -74.675201 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -212.433692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.433692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.433692 (E_RNA) where: Base-Base interactions energy: -138.083 where: short stacking energy: -72.013 Base-Backbone interact. energy: 0.402 local terms energy: -74.753052 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -204.420549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.420549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.420549 (E_RNA) where: Base-Base interactions energy: -127.583 where: short stacking energy: -60.751 Base-Backbone interact. energy: -0.017 local terms energy: -76.820776 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -191.779380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.779380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.779380 (E_RNA) where: Base-Base interactions energy: -119.701 where: short stacking energy: -51.840 Base-Backbone interact. energy: -0.079 local terms energy: -71.998848 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -12.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -194.968965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.968965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.968965 (E_RNA) where: Base-Base interactions energy: -126.484 where: short stacking energy: -58.767 Base-Backbone interact. energy: -0.185 local terms energy: -68.300139 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -198.157114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.157114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.157114 (E_RNA) where: Base-Base interactions energy: -130.899 where: short stacking energy: -58.626 Base-Backbone interact. energy: -0.545 local terms energy: -66.713023 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -11.374 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -192.721802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.721802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.721802 (E_RNA) where: Base-Base interactions energy: -123.961 where: short stacking energy: -51.070 Base-Backbone interact. energy: -0.053 local terms energy: -68.707851 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -12.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -89.164109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.164109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.164109 (E_RNA) where: Base-Base interactions energy: -37.133 where: short stacking energy: -26.661 Base-Backbone interact. energy: -0.201 local terms energy: -51.831006 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -5.290 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: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -96.544287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.544287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.544287 (E_RNA) where: Base-Base interactions energy: -34.841 where: short stacking energy: -34.841 Base-Backbone interact. energy: -0.117 local terms energy: -61.586343 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -5.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -79.497202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.497202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.497202 (E_RNA) where: Base-Base interactions energy: -22.503 where: short stacking energy: -22.503 Base-Backbone interact. energy: -0.041 local terms energy: -56.953422 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -6.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -234.714964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.714964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.714964 (E_RNA) where: Base-Base interactions energy: -160.444 where: short stacking energy: -72.982 Base-Backbone interact. energy: -0.007 local terms energy: -74.264019 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -3.610 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -221.597849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.597849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.597849 (E_RNA) where: Base-Base interactions energy: -139.624 where: short stacking energy: -70.408 Base-Backbone interact. energy: -0.019 local terms energy: -81.955500 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -9.830 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: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -193.736393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.736393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.736393 (E_RNA) where: Base-Base interactions energy: -126.284 where: short stacking energy: -46.968 Base-Backbone interact. energy: 0.207 local terms energy: -67.659658 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -207.300506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.300506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.300506 (E_RNA) where: Base-Base interactions energy: -132.647 where: short stacking energy: -60.289 Base-Backbone interact. energy: -0.190 local terms energy: -74.463866 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -185.323328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.323328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.323328 (E_RNA) where: Base-Base interactions energy: -119.106 where: short stacking energy: -51.592 Base-Backbone interact. energy: -0.002 local terms energy: -66.215337 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -15.366 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: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -199.975483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.975483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.975483 (E_RNA) where: Base-Base interactions energy: -126.045 where: short stacking energy: -60.242 Base-Backbone interact. energy: -0.050 local terms energy: -73.881171 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -13.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -182.586662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.586662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.586662 (E_RNA) where: Base-Base interactions energy: -123.418 where: short stacking energy: -47.753 Base-Backbone interact. energy: -0.103 local terms energy: -59.066287 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -10.406 flat angles P-C4'-P energy: -3.846 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -88.699679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.699679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.699679 (E_RNA) where: Base-Base interactions energy: -32.221 where: short stacking energy: -32.171 Base-Backbone interact. energy: -0.097 local terms energy: -56.381727 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -96.910672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.910672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.910672 (E_RNA) where: Base-Base interactions energy: -39.253 where: short stacking energy: -27.938 Base-Backbone interact. energy: -0.068 local terms energy: -57.590093 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -74.939105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.939105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.939105 (E_RNA) where: Base-Base interactions energy: -27.987 where: short stacking energy: -28.547 Base-Backbone interact. energy: -0.747 local terms energy: -46.205299 where: bonds (distance) C4'-P energy: -9.373 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -224.984015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.984015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.984015 (E_RNA) where: Base-Base interactions energy: -144.699 where: short stacking energy: -75.817 Base-Backbone interact. energy: -0.008 local terms energy: -80.277331 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -213.322523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.322523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.322523 (E_RNA) where: Base-Base interactions energy: -140.462 where: short stacking energy: -66.202 Base-Backbone interact. energy: -0.092 local terms energy: -72.768358 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -6.781 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: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -216.455777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.455777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.455777 (E_RNA) where: Base-Base interactions energy: -145.550 where: short stacking energy: -67.986 Base-Backbone interact. energy: -0.004 local terms energy: -70.901886 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -17.465 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: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -190.010792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.010792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.010792 (E_RNA) where: Base-Base interactions energy: -126.183 where: short stacking energy: -57.898 Base-Backbone interact. energy: -0.258 local terms energy: -63.569255 where: bonds (distance) C4'-P energy: -8.684 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -12.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -187.730688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.730688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.730688 (E_RNA) where: Base-Base interactions energy: -119.427 where: short stacking energy: -50.859 Base-Backbone interact. energy: -0.044 local terms energy: -68.258893 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -12.088 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: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -183.220303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.220303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.220303 (E_RNA) where: Base-Base interactions energy: -120.259 where: short stacking energy: -55.499 Base-Backbone interact. energy: -0.146 local terms energy: -62.814971 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -12.670 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: 404 Temperature: 1.200000 Total energy: -197.691424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.691424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.691424 (E_RNA) where: Base-Base interactions energy: -131.589 where: short stacking energy: -54.514 Base-Backbone interact. energy: -0.654 local terms energy: -65.448816 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -9.120 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: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -91.492895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.492895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.492895 (E_RNA) where: Base-Base interactions energy: -40.595 where: short stacking energy: -39.601 Base-Backbone interact. energy: -0.002 local terms energy: -50.896019 where: bonds (distance) C4'-P energy: -8.132 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -86.832548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.832548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.832548 (E_RNA) where: Base-Base interactions energy: -32.636 where: short stacking energy: -32.273 Base-Backbone interact. energy: -0.602 local terms energy: -53.594272 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -8.732 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -91.134574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.134574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.134574 (E_RNA) where: Base-Base interactions energy: -36.743 where: short stacking energy: -28.473 Base-Backbone interact. energy: -0.057 local terms energy: -54.333977 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -213.830127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.830127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.830127 (E_RNA) where: Base-Base interactions energy: -137.736 where: short stacking energy: -69.640 Base-Backbone interact. energy: -1.111 local terms energy: -74.983137 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -21.065 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: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -198.658686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.658686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.658686 (E_RNA) where: Base-Base interactions energy: -120.841 where: short stacking energy: -59.831 Base-Backbone interact. energy: -0.055 local terms energy: -77.762698 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -13.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -200.569787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.569787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.569787 (E_RNA) where: Base-Base interactions energy: -133.423 where: short stacking energy: -64.292 Base-Backbone interact. energy: -0.004 local terms energy: -67.142151 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -194.318829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.318829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.318829 (E_RNA) where: Base-Base interactions energy: -122.161 where: short stacking energy: -48.479 Base-Backbone interact. energy: -0.119 local terms energy: -72.039081 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -179.632508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.632508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.632508 (E_RNA) where: Base-Base interactions energy: -115.350 where: short stacking energy: -45.508 Base-Backbone interact. energy: -0.125 local terms energy: -64.157501 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -13.161 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: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -177.256252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.256252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.256252 (E_RNA) where: Base-Base interactions energy: -113.078 where: short stacking energy: -49.651 Base-Backbone interact. energy: -0.059 local terms energy: -64.118726 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -11.982 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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -184.569215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.569215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.569215 (E_RNA) where: Base-Base interactions energy: -131.211 where: short stacking energy: -55.562 Base-Backbone interact. energy: -0.094 local terms energy: -53.264065 where: bonds (distance) C4'-P energy: -9.206 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -3.862 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -89.166852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.166852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.166852 (E_RNA) where: Base-Base interactions energy: -38.609 where: short stacking energy: -29.130 Base-Backbone interact. energy: 0.796 local terms energy: -51.354281 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -88.871179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.871179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.871179 (E_RNA) where: Base-Base interactions energy: -37.872 where: short stacking energy: -24.663 Base-Backbone interact. energy: -0.079 local terms energy: -50.920218 where: bonds (distance) C4'-P energy: -10.462 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -9.771 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -80.225539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.225539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.225539 (E_RNA) where: Base-Base interactions energy: -30.874 where: short stacking energy: -19.053 Base-Backbone interact. energy: 2.080 local terms energy: -51.431598 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -218.181089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.181089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.181089 (E_RNA) where: Base-Base interactions energy: -136.702 where: short stacking energy: -68.939 Base-Backbone interact. energy: -0.096 local terms energy: -81.382296 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -198.913240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.913240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.913240 (E_RNA) where: Base-Base interactions energy: -122.638 where: short stacking energy: -58.400 Base-Backbone interact. energy: -0.012 local terms energy: -76.262782 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -14.747 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -207.809539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.809539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.809539 (E_RNA) where: Base-Base interactions energy: -139.810 where: short stacking energy: -64.531 Base-Backbone interact. energy: 1.516 local terms energy: -69.515680 where: bonds (distance) C4'-P energy: -10.843 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -189.519627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.519627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.519627 (E_RNA) where: Base-Base interactions energy: -121.971 where: short stacking energy: -55.664 Base-Backbone interact. energy: -0.004 local terms energy: -67.544126 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -12.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -179.409897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.409897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.409897 (E_RNA) where: Base-Base interactions energy: -125.532 where: short stacking energy: -51.040 Base-Backbone interact. energy: -0.111 local terms energy: -53.766170 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -187.888553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.888553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.888553 (E_RNA) where: Base-Base interactions energy: -121.592 where: short stacking energy: -60.568 Base-Backbone interact. energy: -0.241 local terms energy: -66.055263 where: bonds (distance) C4'-P energy: -10.173 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -17.148 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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -185.562623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.562623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.562623 (E_RNA) where: Base-Base interactions energy: -130.933 where: short stacking energy: -48.519 Base-Backbone interact. energy: -0.117 local terms energy: -54.512175 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -10.702 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -9.641 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -138.548832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.548832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.548832 (E_RNA) where: Base-Base interactions energy: -81.949 where: short stacking energy: -41.817 Base-Backbone interact. energy: 0.415 local terms energy: -57.014316 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -5.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -90.129549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.129549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.129549 (E_RNA) where: Base-Base interactions energy: -27.387 where: short stacking energy: -26.773 Base-Backbone interact. energy: -0.089 local terms energy: -62.653415 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -81.504056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.504056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.504056 (E_RNA) where: Base-Base interactions energy: -32.424 where: short stacking energy: -32.302 Base-Backbone interact. energy: -0.160 local terms energy: -48.920109 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: 0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -219.866073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.866073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.866073 (E_RNA) where: Base-Base interactions energy: -143.641 where: short stacking energy: -71.546 Base-Backbone interact. energy: -0.003 local terms energy: -76.222229 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -17.154 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: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -209.280153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.280153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.280153 (E_RNA) where: Base-Base interactions energy: -143.799 where: short stacking energy: -57.054 Base-Backbone interact. energy: -0.255 local terms energy: -65.226623 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -15.254 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: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -204.031630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.031630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.031630 (E_RNA) where: Base-Base interactions energy: -126.862 where: short stacking energy: -63.071 Base-Backbone interact. energy: -0.024 local terms energy: -77.145023 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -15.464 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: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -206.152959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.152959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.152959 (E_RNA) where: Base-Base interactions energy: -137.251 where: short stacking energy: -56.152 Base-Backbone interact. energy: -0.680 local terms energy: -68.221655 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -192.340672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.340672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.340672 (E_RNA) where: Base-Base interactions energy: -134.600 where: short stacking energy: -51.876 Base-Backbone interact. energy: 0.531 local terms energy: -58.271596 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -10.570 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: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -180.927358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.927358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.927358 (E_RNA) where: Base-Base interactions energy: -106.327 where: short stacking energy: -50.661 Base-Backbone interact. energy: -0.001 local terms energy: -74.599734 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -15.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -182.987427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.987427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.987427 (E_RNA) where: Base-Base interactions energy: -119.505 where: short stacking energy: -51.822 Base-Backbone interact. energy: -0.262 local terms energy: -63.220405 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -4.470 tors. eta vs tors. theta energy: -10.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -133.735562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.735562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.735562 (E_RNA) where: Base-Base interactions energy: -82.339 where: short stacking energy: -40.608 Base-Backbone interact. energy: -0.530 local terms energy: -50.866873 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -10.222 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -8.973 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: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -82.178409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.178409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.178409 (E_RNA) where: Base-Base interactions energy: -35.776 where: short stacking energy: -32.802 Base-Backbone interact. energy: -0.113 local terms energy: -46.288727 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -2.918 tors. eta vs tors. theta energy: -2.479 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: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -79.414848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.414848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.414848 (E_RNA) where: Base-Base interactions energy: -29.834 where: short stacking energy: -27.016 Base-Backbone interact. energy: -0.102 local terms energy: -49.478583 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -9.707 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: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -212.627257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.627257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.627257 (E_RNA) where: Base-Base interactions energy: -141.081 where: short stacking energy: -59.868 Base-Backbone interact. energy: -0.059 local terms energy: -71.486962 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -16.763 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -214.545329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.545329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.545329 (E_RNA) where: Base-Base interactions energy: -140.575 where: short stacking energy: -70.007 Base-Backbone interact. energy: 0.078 local terms energy: -74.048185 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -203.071609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.071609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.071609 (E_RNA) where: Base-Base interactions energy: -142.446 where: short stacking energy: -61.812 Base-Backbone interact. energy: -0.084 local terms energy: -60.541140 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -15.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -197.561023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.561023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.561023 (E_RNA) where: Base-Base interactions energy: -128.766 where: short stacking energy: -59.976 Base-Backbone interact. energy: -0.082 local terms energy: -68.713042 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -184.349383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.349383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.349383 (E_RNA) where: Base-Base interactions energy: -119.651 where: short stacking energy: -45.104 Base-Backbone interact. energy: -0.276 local terms energy: -64.422012 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -181.920294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.920294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.920294 (E_RNA) where: Base-Base interactions energy: -116.342 where: short stacking energy: -46.791 Base-Backbone interact. energy: -0.194 local terms energy: -65.385092 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -149.444179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.444179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.444179 (E_RNA) where: Base-Base interactions energy: -90.951 where: short stacking energy: -46.803 Base-Backbone interact. energy: -0.006 local terms energy: -58.486404 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -169.440600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.440600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.440600 (E_RNA) where: Base-Base interactions energy: -111.958 where: short stacking energy: -47.271 Base-Backbone interact. energy: -0.820 local terms energy: -56.662536 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -11.277 flat angles P-C4'-P energy: -6.077 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: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -85.538641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.538641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.538641 (E_RNA) where: Base-Base interactions energy: -35.877 where: short stacking energy: -35.139 Base-Backbone interact. energy: -0.439 local terms energy: -49.222662 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -9.223 flat angles P-C4'-P energy: -9.924 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: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -85.795440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.795440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.795440 (E_RNA) where: Base-Base interactions energy: -36.959 where: short stacking energy: -35.641 Base-Backbone interact. energy: -0.005 local terms energy: -48.831761 where: bonds (distance) C4'-P energy: -9.672 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -221.186120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.186120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.186120 (E_RNA) where: Base-Base interactions energy: -139.370 where: short stacking energy: -70.378 Base-Backbone interact. energy: -0.822 local terms energy: -80.994060 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -11.090 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: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -219.985916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.985916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.985916 (E_RNA) where: Base-Base interactions energy: -141.933 where: short stacking energy: -73.619 Base-Backbone interact. energy: -0.000 local terms energy: -78.052551 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -210.561309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.561309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.561309 (E_RNA) where: Base-Base interactions energy: -138.788 where: short stacking energy: -58.460 Base-Backbone interact. energy: -0.084 local terms energy: -71.689562 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -14.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -201.805131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.805131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.805131 (E_RNA) where: Base-Base interactions energy: -126.290 where: short stacking energy: -60.310 Base-Backbone interact. energy: -0.115 local terms energy: -75.400308 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -199.205280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.205280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.205280 (E_RNA) where: Base-Base interactions energy: -135.142 where: short stacking energy: -59.248 Base-Backbone interact. energy: -0.096 local terms energy: -63.967262 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -13.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -177.027262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.027262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.027262 (E_RNA) where: Base-Base interactions energy: -115.522 where: short stacking energy: -45.158 Base-Backbone interact. energy: -0.090 local terms energy: -61.415090 where: bonds (distance) C4'-P energy: -10.309 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -8.998 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: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -138.419551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.419551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.419551 (E_RNA) where: Base-Base interactions energy: -77.775 where: short stacking energy: -42.234 Base-Backbone interact. energy: -0.091 local terms energy: -60.553595 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -9.721 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -155.467464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.467464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.467464 (E_RNA) where: Base-Base interactions energy: -87.732 where: short stacking energy: -49.280 Base-Backbone interact. energy: 0.715 local terms energy: -68.450426 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -11.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -91.440986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.440986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.440986 (E_RNA) where: Base-Base interactions energy: -36.082 where: short stacking energy: -36.315 Base-Backbone interact. energy: -0.188 local terms energy: -55.170846 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -86.139905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.139905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.139905 (E_RNA) where: Base-Base interactions energy: -31.649 where: short stacking energy: -31.649 Base-Backbone interact. energy: -0.045 local terms energy: -54.446167 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -8.476 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: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -219.335693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.335693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.335693 (E_RNA) where: Base-Base interactions energy: -134.324 where: short stacking energy: -63.938 Base-Backbone interact. energy: -1.119 local terms energy: -83.892532 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -10.624 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: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -207.242877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.242877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.242877 (E_RNA) where: Base-Base interactions energy: -132.478 where: short stacking energy: -62.124 Base-Backbone interact. energy: -0.031 local terms energy: -74.733139 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -217.188617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.188617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.188617 (E_RNA) where: Base-Base interactions energy: -150.255 where: short stacking energy: -70.383 Base-Backbone interact. energy: -0.142 local terms energy: -66.791986 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -205.897662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.897662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.897662 (E_RNA) where: Base-Base interactions energy: -134.267 where: short stacking energy: -67.297 Base-Backbone interact. energy: -0.108 local terms energy: -71.522199 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -12.127 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: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -188.184477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.184477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.184477 (E_RNA) where: Base-Base interactions energy: -128.781 where: short stacking energy: -52.583 Base-Backbone interact. energy: -0.079 local terms energy: -59.324325 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -11.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -191.404111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.404111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.404111 (E_RNA) where: Base-Base interactions energy: -125.238 where: short stacking energy: -58.136 Base-Backbone interact. energy: -0.301 local terms energy: -65.864771 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -10.106 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -151.188447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.188447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.188447 (E_RNA) where: Base-Base interactions energy: -85.380 where: short stacking energy: -45.351 Base-Backbone interact. energy: -0.895 local terms energy: -64.913258 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -10.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -149.154244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.154244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.154244 (E_RNA) where: Base-Base interactions energy: -81.870 where: short stacking energy: -48.190 Base-Backbone interact. energy: -0.018 local terms energy: -67.266625 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -79.390868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.390868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.390868 (E_RNA) where: Base-Base interactions energy: -34.615 where: short stacking energy: -16.529 Base-Backbone interact. energy: 0.042 local terms energy: -44.817163 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -11.752 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: 0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -83.697446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.697446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.697446 (E_RNA) where: Base-Base interactions energy: -33.496 where: short stacking energy: -29.178 Base-Backbone interact. energy: 1.737 local terms energy: -51.938855 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: 2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -212.014262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.014262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.014262 (E_RNA) where: Base-Base interactions energy: -138.668 where: short stacking energy: -63.767 Base-Backbone interact. energy: -0.150 local terms energy: -73.196726 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -10.549 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: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -208.481005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.481005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.481005 (E_RNA) where: Base-Base interactions energy: -139.895 where: short stacking energy: -60.150 Base-Backbone interact. energy: -0.448 local terms energy: -68.138827 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -14.782 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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -213.483949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.483949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.483949 (E_RNA) where: Base-Base interactions energy: -136.682 where: short stacking energy: -69.999 Base-Backbone interact. energy: -0.046 local terms energy: -76.755737 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -205.748646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.748646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.748646 (E_RNA) where: Base-Base interactions energy: -134.407 where: short stacking energy: -63.926 Base-Backbone interact. energy: 2.235 local terms energy: -73.577044 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -197.904261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.904261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.904261 (E_RNA) where: Base-Base interactions energy: -130.771 where: short stacking energy: -60.891 Base-Backbone interact. energy: -0.001 local terms energy: -67.132330 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -8.364 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -155.575196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.575196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.575196 (E_RNA) where: Base-Base interactions energy: -93.935 where: short stacking energy: -55.255 Base-Backbone interact. energy: -0.004 local terms energy: -61.636220 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -153.714031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.714031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.714031 (E_RNA) where: Base-Base interactions energy: -99.946 where: short stacking energy: -50.844 Base-Backbone interact. energy: -0.870 local terms energy: -52.898146 where: bonds (distance) C4'-P energy: -7.135 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -9.675 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: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -129.912857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.912857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.912857 (E_RNA) where: Base-Base interactions energy: -71.813 where: short stacking energy: -35.633 Base-Backbone interact. energy: -0.193 local terms energy: -57.906580 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -97.458761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.458761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.458761 (E_RNA) where: Base-Base interactions energy: -49.732 where: short stacking energy: -44.738 Base-Backbone interact. energy: -0.088 local terms energy: -47.638742 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -8.860 flat angles P-C4'-P energy: -4.420 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -77.639864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.639864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.639864 (E_RNA) where: Base-Base interactions energy: -20.985 where: short stacking energy: -20.985 Base-Backbone interact. energy: -0.027 local terms energy: -56.627748 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -0.158 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: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -207.825065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.825065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.825065 (E_RNA) where: Base-Base interactions energy: -135.825 where: short stacking energy: -61.748 Base-Backbone interact. energy: -0.009 local terms energy: -71.990680 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -217.941592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.941592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.941592 (E_RNA) where: Base-Base interactions energy: -149.794 where: short stacking energy: -61.318 Base-Backbone interact. energy: -0.896 local terms energy: -67.252014 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -220.169793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.169793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.169793 (E_RNA) where: Base-Base interactions energy: -144.303 where: short stacking energy: -71.642 Base-Backbone interact. energy: -0.171 local terms energy: -75.695729 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -205.805177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.805177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.805177 (E_RNA) where: Base-Base interactions energy: -132.292 where: short stacking energy: -66.553 Base-Backbone interact. energy: -0.004 local terms energy: -73.509758 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -16.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -202.050692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.050692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.050692 (E_RNA) where: Base-Base interactions energy: -135.640 where: short stacking energy: -70.847 Base-Backbone interact. energy: -0.346 local terms energy: -66.064666 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -10.438 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -20.165 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: 412 Temperature: 1.150000 Total energy: -162.089762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.089762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.089762 (E_RNA) where: Base-Base interactions energy: -92.899 where: short stacking energy: -51.923 Base-Backbone interact. energy: -0.269 local terms energy: -68.921614 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -11.328 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: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -161.371265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.371265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.371265 (E_RNA) where: Base-Base interactions energy: -99.472 where: short stacking energy: -54.766 Base-Backbone interact. energy: -0.170 local terms energy: -61.730187 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -9.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -134.089072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.089072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.089072 (E_RNA) where: Base-Base interactions energy: -76.739 where: short stacking energy: -41.279 Base-Backbone interact. energy: -0.107 local terms energy: -57.243438 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -4.177 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: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -96.710401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.710401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.710401 (E_RNA) where: Base-Base interactions energy: -40.720 where: short stacking energy: -40.720 Base-Backbone interact. energy: -0.608 local terms energy: -55.382646 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -75.139546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.139546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.139546 (E_RNA) where: Base-Base interactions energy: -24.934 where: short stacking energy: -24.934 Base-Backbone interact. energy: -0.146 local terms energy: -50.059496 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -7.093 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: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -218.816335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.816335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.816335 (E_RNA) where: Base-Base interactions energy: -145.761 where: short stacking energy: -64.824 Base-Backbone interact. energy: -0.196 local terms energy: -72.859974 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -216.081421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.081421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.081421 (E_RNA) where: Base-Base interactions energy: -138.921 where: short stacking energy: -62.930 Base-Backbone interact. energy: -0.030 local terms energy: -77.130332 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -220.658038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.658038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.658038 (E_RNA) where: Base-Base interactions energy: -150.680 where: short stacking energy: -67.660 Base-Backbone interact. energy: -0.615 local terms energy: -69.363412 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -207.065202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.065202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.065202 (E_RNA) where: Base-Base interactions energy: -135.266 where: short stacking energy: -64.319 Base-Backbone interact. energy: -0.084 local terms energy: -71.715138 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -12.139 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -199.830209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.830209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.830209 (E_RNA) where: Base-Base interactions energy: -133.130 where: short stacking energy: -56.153 Base-Backbone interact. energy: -0.163 local terms energy: -66.537238 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -3.952 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -170.040374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.040374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.040374 (E_RNA) where: Base-Base interactions energy: -98.340 where: short stacking energy: -54.244 Base-Backbone interact. energy: -0.160 local terms energy: -71.540512 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -175.817627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.817627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.817627 (E_RNA) where: Base-Base interactions energy: -114.311 where: short stacking energy: -49.874 Base-Backbone interact. energy: -1.709 local terms energy: -59.796944 where: bonds (distance) C4'-P energy: -6.823 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -125.477560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.477560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.477560 (E_RNA) where: Base-Base interactions energy: -72.637 where: short stacking energy: -40.414 Base-Backbone interact. energy: -0.151 local terms energy: -52.689498 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -9.520 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -6.331 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: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -96.792319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.792319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.792319 (E_RNA) where: Base-Base interactions energy: -47.579 where: short stacking energy: -40.289 Base-Backbone interact. energy: -0.008 local terms energy: -49.205511 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -11.358 flat angles C4'-P-C4' energy: -4.491 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -8.658 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -75.841433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.841433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.841433 (E_RNA) where: Base-Base interactions energy: -25.917 where: short stacking energy: -25.917 Base-Backbone interact. energy: 0.675 local terms energy: -50.600250 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -9.786 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: 1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -216.383914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.383914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.383914 (E_RNA) where: Base-Base interactions energy: -138.343 where: short stacking energy: -68.521 Base-Backbone interact. energy: -0.640 local terms energy: -77.400878 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -210.514978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.514978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.514978 (E_RNA) where: Base-Base interactions energy: -130.981 where: short stacking energy: -57.576 Base-Backbone interact. energy: 0.033 local terms energy: -79.566237 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -17.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -206.656430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.656430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.656430 (E_RNA) where: Base-Base interactions energy: -141.524 where: short stacking energy: -73.344 Base-Backbone interact. energy: -0.015 local terms energy: -65.117666 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -12.347 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -17.512 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: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -190.401131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.401131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.401131 (E_RNA) where: Base-Base interactions energy: -128.580 where: short stacking energy: -52.492 Base-Backbone interact. energy: 0.115 local terms energy: -61.935910 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -11.254 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -12.030 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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -210.021513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.021513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.021513 (E_RNA) where: Base-Base interactions energy: -132.515 where: short stacking energy: -65.944 Base-Backbone interact. energy: -0.198 local terms energy: -77.308561 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -162.466719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.466719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.466719 (E_RNA) where: Base-Base interactions energy: -95.535 where: short stacking energy: -51.237 Base-Backbone interact. energy: -0.264 local terms energy: -66.668248 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -9.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -166.200354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.200354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.200354 (E_RNA) where: Base-Base interactions energy: -109.125 where: short stacking energy: -46.890 Base-Backbone interact. energy: -0.101 local terms energy: -56.973574 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -102.887374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.887374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.887374 (E_RNA) where: Base-Base interactions energy: -60.800 where: short stacking energy: -36.473 Base-Backbone interact. energy: 3.155 local terms energy: -45.241977 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -10.977 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: 1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -87.008541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.008541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.008541 (E_RNA) where: Base-Base interactions energy: -30.057 where: short stacking energy: -30.057 Base-Backbone interact. energy: -0.029 local terms energy: -56.922814 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -9.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -74.447712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.447712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.447712 (E_RNA) where: Base-Base interactions energy: -32.427 where: short stacking energy: -20.790 Base-Backbone interact. energy: -0.270 local terms energy: -41.751004 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -7.941 flat angles P-C4'-P energy: -10.170 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: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -228.648501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.648501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.648501 (E_RNA) where: Base-Base interactions energy: -141.299 where: short stacking energy: -73.133 Base-Backbone interact. energy: -0.003 local terms energy: -87.345995 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -209.629769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.629769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.629769 (E_RNA) where: Base-Base interactions energy: -136.147 where: short stacking energy: -66.775 Base-Backbone interact. energy: -0.097 local terms energy: -73.385889 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -196.019732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.019732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.019732 (E_RNA) where: Base-Base interactions energy: -126.526 where: short stacking energy: -60.852 Base-Backbone interact. energy: -1.391 local terms energy: -68.102369 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -197.878867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.878867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.878867 (E_RNA) where: Base-Base interactions energy: -128.886 where: short stacking energy: -58.426 Base-Backbone interact. energy: 0.071 local terms energy: -69.064040 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -194.416205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.416205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.416205 (E_RNA) where: Base-Base interactions energy: -128.169 where: short stacking energy: -53.913 Base-Backbone interact. energy: 1.153 local terms energy: -67.400346 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -151.225982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.225982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.225982 (E_RNA) where: Base-Base interactions energy: -95.686 where: short stacking energy: -50.658 Base-Backbone interact. energy: -0.367 local terms energy: -55.173290 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -176.408809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.408809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.408809 (E_RNA) where: Base-Base interactions energy: -119.435 where: short stacking energy: -56.710 Base-Backbone interact. energy: 0.269 local terms energy: -57.242799 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -9.194 flat angles P-C4'-P energy: -8.529 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -95.278762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.278762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.278762 (E_RNA) where: Base-Base interactions energy: -41.452 where: short stacking energy: -33.305 Base-Backbone interact. energy: -0.081 local terms energy: -53.745501 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -2.891 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -84.744564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.744564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.744564 (E_RNA) where: Base-Base interactions energy: -30.036 where: short stacking energy: -26.524 Base-Backbone interact. energy: -0.164 local terms energy: -54.544574 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -79.973884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.973884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.973884 (E_RNA) where: Base-Base interactions energy: -24.269 where: short stacking energy: -24.023 Base-Backbone interact. energy: -0.164 local terms energy: -55.541358 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -214.048768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.048768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.048768 (E_RNA) where: Base-Base interactions energy: -142.236 where: short stacking energy: -75.010 Base-Backbone interact. energy: -0.005 local terms energy: -71.808124 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -16.533 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: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -208.912763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.912763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.912763 (E_RNA) where: Base-Base interactions energy: -135.348 where: short stacking energy: -65.281 Base-Backbone interact. energy: 0.355 local terms energy: -73.919842 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -210.562971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.562971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.562971 (E_RNA) where: Base-Base interactions energy: -141.221 where: short stacking energy: -56.612 Base-Backbone interact. energy: -0.108 local terms energy: -69.234182 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -201.724585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.724585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.724585 (E_RNA) where: Base-Base interactions energy: -126.228 where: short stacking energy: -58.696 Base-Backbone interact. energy: -0.192 local terms energy: -75.304873 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -186.245457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.245457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.245457 (E_RNA) where: Base-Base interactions energy: -119.440 where: short stacking energy: -53.793 Base-Backbone interact. energy: -0.116 local terms energy: -66.689611 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -14.545 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: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -188.963337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.963337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.963337 (E_RNA) where: Base-Base interactions energy: -120.164 where: short stacking energy: -51.642 Base-Backbone interact. energy: -0.609 local terms energy: -68.189875 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -160.270477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.270477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.270477 (E_RNA) where: Base-Base interactions energy: -95.883 where: short stacking energy: -42.578 Base-Backbone interact. energy: -1.029 local terms energy: -63.358626 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -135.295379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.295379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.295379 (E_RNA) where: Base-Base interactions energy: -77.220 where: short stacking energy: -39.364 Base-Backbone interact. energy: -0.266 local terms energy: -57.809043 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -5.971 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: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -86.635924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.635924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.635924 (E_RNA) where: Base-Base interactions energy: -42.672 where: short stacking energy: -26.607 Base-Backbone interact. energy: 0.095 local terms energy: -44.058303 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -10.797 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: 1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -79.927697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.927697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.927697 (E_RNA) where: Base-Base interactions energy: -31.308 where: short stacking energy: -31.308 Base-Backbone interact. energy: -0.091 local terms energy: -48.528943 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -6.345 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -7.419 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: 417 Temperature: 0.900000 Total energy: -212.134117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.134117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.134117 (E_RNA) where: Base-Base interactions energy: -136.861 where: short stacking energy: -68.630 Base-Backbone interact. energy: -0.014 local terms energy: -75.259342 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -19.221 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: 417 Temperature: 0.950000 Total energy: -214.672169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.672169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.672169 (E_RNA) where: Base-Base interactions energy: -145.155 where: short stacking energy: -62.520 Base-Backbone interact. energy: -0.055 local terms energy: -69.462219 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -16.519 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: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -212.896785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.896785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.896785 (E_RNA) where: Base-Base interactions energy: -138.023 where: short stacking energy: -73.865 Base-Backbone interact. energy: -0.012 local terms energy: -74.861640 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -199.344055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.344055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.344055 (E_RNA) where: Base-Base interactions energy: -134.883 where: short stacking energy: -61.037 Base-Backbone interact. energy: -0.059 local terms energy: -64.401835 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -192.302557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.302557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.302557 (E_RNA) where: Base-Base interactions energy: -128.752 where: short stacking energy: -58.130 Base-Backbone interact. energy: -0.206 local terms energy: -63.344102 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -10.553 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: 417 Temperature: 1.150000 Total energy: -167.251912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.251912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.251912 (E_RNA) where: Base-Base interactions energy: -108.867 where: short stacking energy: -54.782 Base-Backbone interact. energy: -0.095 local terms energy: -58.289808 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -10.818 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -13.854 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: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -182.444201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.444201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.444201 (E_RNA) where: Base-Base interactions energy: -120.803 where: short stacking energy: -56.467 Base-Backbone interact. energy: -0.127 local terms energy: -61.514149 where: bonds (distance) C4'-P energy: -9.553 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -15.180 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: 417 Temperature: 1.250000 Total energy: -149.971935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.971935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.971935 (E_RNA) where: Base-Base interactions energy: -88.016 where: short stacking energy: -44.480 Base-Backbone interact. energy: -0.049 local terms energy: -61.906363 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -93.634842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.634842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.634842 (E_RNA) where: Base-Base interactions energy: -41.106 where: short stacking energy: -24.237 Base-Backbone interact. energy: 0.450 local terms energy: -52.978414 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -78.177853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.177853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.177853 (E_RNA) where: Base-Base interactions energy: -27.883 where: short stacking energy: -24.250 Base-Backbone interact. energy: -0.151 local terms energy: -50.143895 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: 0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -236.707008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.707008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.707008 (E_RNA) where: Base-Base interactions energy: -160.632 where: short stacking energy: -71.606 Base-Backbone interact. energy: -0.005 local terms energy: -76.070761 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -211.389412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.389412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.389412 (E_RNA) where: Base-Base interactions energy: -134.051 where: short stacking energy: -69.269 Base-Backbone interact. energy: -0.008 local terms energy: -77.330499 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -214.527195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.527195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.527195 (E_RNA) where: Base-Base interactions energy: -140.076 where: short stacking energy: -71.220 Base-Backbone interact. energy: -0.276 local terms energy: -74.174927 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -197.618167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.618167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.618167 (E_RNA) where: Base-Base interactions energy: -125.867 where: short stacking energy: -50.178 Base-Backbone interact. energy: -0.042 local terms energy: -71.709067 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -197.070212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.070212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.070212 (E_RNA) where: Base-Base interactions energy: -126.181 where: short stacking energy: -55.374 Base-Backbone interact. energy: -0.445 local terms energy: -70.443991 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -13.097 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: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -144.577303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.577303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.577303 (E_RNA) where: Base-Base interactions energy: -97.278 where: short stacking energy: -39.738 Base-Backbone interact. energy: -0.322 local terms energy: -46.977281 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -8.734 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -2.668 tors. eta vs tors. theta energy: -6.457 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: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -96.078336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.078336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.078336 (E_RNA) where: Base-Base interactions energy: -34.731 where: short stacking energy: -33.357 Base-Backbone interact. energy: -0.037 local terms energy: -61.310566 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -7.030 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -174.236813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.236813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.236813 (E_RNA) where: Base-Base interactions energy: -111.425 where: short stacking energy: -48.289 Base-Backbone interact. energy: -0.637 local terms energy: -62.175433 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -86.180423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.180423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.180423 (E_RNA) where: Base-Base interactions energy: -29.746 where: short stacking energy: -29.602 Base-Backbone interact. energy: -0.181 local terms energy: -56.253211 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -80.355488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.355488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.355488 (E_RNA) where: Base-Base interactions energy: -31.987 where: short stacking energy: -18.898 Base-Backbone interact. energy: -0.902 local terms energy: -47.466374 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: 0.711 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -233.423864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.423864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.423864 (E_RNA) where: Base-Base interactions energy: -160.404 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.323 local terms energy: -72.696310 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -209.799170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.799170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.799170 (E_RNA) where: Base-Base interactions energy: -135.382 where: short stacking energy: -60.349 Base-Backbone interact. energy: -0.336 local terms energy: -74.081273 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -215.700633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.700633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.700633 (E_RNA) where: Base-Base interactions energy: -134.793 where: short stacking energy: -70.030 Base-Backbone interact. energy: -0.115 local terms energy: -80.792296 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -207.558721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.558721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.558721 (E_RNA) where: Base-Base interactions energy: -129.268 where: short stacking energy: -57.956 Base-Backbone interact. energy: -0.203 local terms energy: -78.087967 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -199.337077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.337077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.337077 (E_RNA) where: Base-Base interactions energy: -134.839 where: short stacking energy: -58.369 Base-Backbone interact. energy: -0.006 local terms energy: -64.492014 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -5.977 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: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -163.557362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.557362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.557362 (E_RNA) where: Base-Base interactions energy: -103.345 where: short stacking energy: -43.270 Base-Backbone interact. energy: -0.166 local terms energy: -60.046464 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -95.144531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.144531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.144531 (E_RNA) where: Base-Base interactions energy: -41.453 where: short stacking energy: -29.550 Base-Backbone interact. energy: -0.408 local terms energy: -53.283660 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -175.119201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.119201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.119201 (E_RNA) where: Base-Base interactions energy: -113.959 where: short stacking energy: -50.995 Base-Backbone interact. energy: -0.036 local terms energy: -61.124487 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -12.205 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -5.325 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: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -93.395900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.395900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.395900 (E_RNA) where: Base-Base interactions energy: -33.530 where: short stacking energy: -33.530 Base-Backbone interact. energy: -0.051 local terms energy: -59.815037 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -84.907407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.907407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.907407 (E_RNA) where: Base-Base interactions energy: -34.898 where: short stacking energy: -34.414 Base-Backbone interact. energy: -0.088 local terms energy: -49.921514 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -213.347587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.347587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.347587 (E_RNA) where: Base-Base interactions energy: -135.795 where: short stacking energy: -71.282 Base-Backbone interact. energy: -0.009 local terms energy: -77.543867 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -224.422045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.422045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.422045 (E_RNA) where: Base-Base interactions energy: -146.134 where: short stacking energy: -70.516 Base-Backbone interact. energy: -0.006 local terms energy: -78.281837 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -20.991 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: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -214.874004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.874004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.874004 (E_RNA) where: Base-Base interactions energy: -135.648 where: short stacking energy: -68.924 Base-Backbone interact. energy: -0.252 local terms energy: -78.974414 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -19.532 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: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -206.055826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.055826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.055826 (E_RNA) where: Base-Base interactions energy: -134.552 where: short stacking energy: -62.130 Base-Backbone interact. energy: -0.185 local terms energy: -71.319054 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -176.990798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.990798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.990798 (E_RNA) where: Base-Base interactions energy: -106.046 where: short stacking energy: -62.152 Base-Backbone interact. energy: -0.006 local terms energy: -70.939148 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -197.478536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.478536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.478536 (E_RNA) where: Base-Base interactions energy: -141.410 where: short stacking energy: -60.752 Base-Backbone interact. energy: 2.455 local terms energy: -58.523556 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -3.004 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -183.855293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.855293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.855293 (E_RNA) where: Base-Base interactions energy: -118.114 where: short stacking energy: -47.420 Base-Backbone interact. energy: -1.084 local terms energy: -64.656743 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -7.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -121.850164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.850164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.850164 (E_RNA) where: Base-Base interactions energy: -67.134 where: short stacking energy: -31.628 Base-Backbone interact. energy: -0.436 local terms energy: -54.280059 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -7.455 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: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -81.977110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.977110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.977110 (E_RNA) where: Base-Base interactions energy: -30.535 where: short stacking energy: -30.535 Base-Backbone interact. energy: -0.113 local terms energy: -51.328848 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -9.107 flat angles P-C4'-P energy: -7.596 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: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -85.686575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.686575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.686575 (E_RNA) where: Base-Base interactions energy: -37.434 where: short stacking energy: -27.289 Base-Backbone interact. energy: -0.176 local terms energy: -48.075874 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -1.569 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: 421 Temperature: 0.900000 Total energy: -223.250838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.250838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.250838 (E_RNA) where: Base-Base interactions energy: -137.831 where: short stacking energy: -73.936 Base-Backbone interact. energy: -0.185 local terms energy: -85.234203 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -214.870222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.870222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.870222 (E_RNA) where: Base-Base interactions energy: -142.254 where: short stacking energy: -68.709 Base-Backbone interact. energy: -0.002 local terms energy: -72.614933 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -202.218114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.218114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.218114 (E_RNA) where: Base-Base interactions energy: -132.680 where: short stacking energy: -54.685 Base-Backbone interact. energy: -0.131 local terms energy: -69.407116 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -16.286 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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -195.254296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.254296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.254296 (E_RNA) where: Base-Base interactions energy: -127.297 where: short stacking energy: -63.952 Base-Backbone interact. energy: -0.189 local terms energy: -67.768274 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -165.188809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.188809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.188809 (E_RNA) where: Base-Base interactions energy: -103.952 where: short stacking energy: -53.831 Base-Backbone interact. energy: -0.454 local terms energy: -60.782207 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -6.605 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: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -197.136207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.136207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.136207 (E_RNA) where: Base-Base interactions energy: -141.447 where: short stacking energy: -60.279 Base-Backbone interact. energy: -0.044 local terms energy: -55.645092 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -8.852 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -16.019 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: 421 Temperature: 1.200000 Total energy: -179.873143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.873143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.873143 (E_RNA) where: Base-Base interactions energy: -110.165 where: short stacking energy: -46.856 Base-Backbone interact. energy: -0.130 local terms energy: -69.578853 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -89.018727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.018727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.018727 (E_RNA) where: Base-Base interactions energy: -46.268 where: short stacking energy: -46.214 Base-Backbone interact. energy: -0.042 local terms energy: -42.708982 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -7.783 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -112.521156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.521156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.521156 (E_RNA) where: Base-Base interactions energy: -66.667 where: short stacking energy: -38.295 Base-Backbone interact. energy: -0.189 local terms energy: -45.664427 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -11.676 flat angles C4'-P-C4' energy: -10.104 flat angles P-C4'-P energy: -4.120 tors. eta vs tors. theta energy: -9.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -82.874434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.874434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.874434 (E_RNA) where: Base-Base interactions energy: -31.667 where: short stacking energy: -26.032 Base-Backbone interact. energy: 0.398 local terms energy: -51.605240 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: 0.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -215.303615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.303615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.303615 (E_RNA) where: Base-Base interactions energy: -148.229 where: short stacking energy: -63.515 Base-Backbone interact. energy: -0.069 local terms energy: -67.006015 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -7.670 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: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -216.013513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.013513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.013513 (E_RNA) where: Base-Base interactions energy: -140.461 where: short stacking energy: -77.836 Base-Backbone interact. energy: -0.089 local terms energy: -75.463427 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -20.907 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: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -212.092820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.092820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.092820 (E_RNA) where: Base-Base interactions energy: -138.834 where: short stacking energy: -70.867 Base-Backbone interact. energy: -0.055 local terms energy: -73.203740 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -12.557 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: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -206.909852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.909852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.909852 (E_RNA) where: Base-Base interactions energy: -131.260 where: short stacking energy: -65.231 Base-Backbone interact. energy: -0.003 local terms energy: -75.646821 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -17.599 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: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -164.490831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.490831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.490831 (E_RNA) where: Base-Base interactions energy: -106.094 where: short stacking energy: -49.090 Base-Backbone interact. energy: -0.555 local terms energy: -57.841954 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -5.813 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: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -179.311799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.311799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.311799 (E_RNA) where: Base-Base interactions energy: -113.781 where: short stacking energy: -48.911 Base-Backbone interact. energy: -0.129 local terms energy: -65.401986 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -162.259759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.259759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.259759 (E_RNA) where: Base-Base interactions energy: -100.435 where: short stacking energy: -45.488 Base-Backbone interact. energy: -0.306 local terms energy: -61.518548 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -12.591 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: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -80.166967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.166967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.166967 (E_RNA) where: Base-Base interactions energy: -31.287 where: short stacking energy: -24.025 Base-Backbone interact. energy: -0.077 local terms energy: -48.803409 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -6.442 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: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -85.207472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.207472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.207472 (E_RNA) where: Base-Base interactions energy: -27.824 where: short stacking energy: -27.786 Base-Backbone interact. energy: -0.264 local terms energy: -57.119547 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -6.552 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: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -84.898154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.898154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.898154 (E_RNA) where: Base-Base interactions energy: -32.079 where: short stacking energy: -29.594 Base-Backbone interact. energy: -0.118 local terms energy: -52.700867 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -9.381 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -222.370386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.370386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.370386 (E_RNA) where: Base-Base interactions energy: -150.034 where: short stacking energy: -61.710 Base-Backbone interact. energy: -0.320 local terms energy: -72.016163 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -19.511 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: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -220.764056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.764056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.764056 (E_RNA) where: Base-Base interactions energy: -144.332 where: short stacking energy: -73.971 Base-Backbone interact. energy: -0.493 local terms energy: -75.939801 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -11.237 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: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -207.743308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.743308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.743308 (E_RNA) where: Base-Base interactions energy: -137.241 where: short stacking energy: -67.273 Base-Backbone interact. energy: -0.100 local terms energy: -70.401763 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -197.809878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.809878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.809878 (E_RNA) where: Base-Base interactions energy: -131.231 where: short stacking energy: -57.105 Base-Backbone interact. energy: -0.007 local terms energy: -66.571787 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -163.904784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.904784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.904784 (E_RNA) where: Base-Base interactions energy: -103.661 where: short stacking energy: -53.916 Base-Backbone interact. energy: -0.246 local terms energy: -59.997718 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -10.713 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -191.911680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.911680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.911680 (E_RNA) where: Base-Base interactions energy: -120.860 where: short stacking energy: -58.068 Base-Backbone interact. energy: -0.730 local terms energy: -70.320983 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -15.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -160.569713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.569713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.569713 (E_RNA) where: Base-Base interactions energy: -93.785 where: short stacking energy: -46.932 Base-Backbone interact. energy: -0.087 local terms energy: -66.698024 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -109.919168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.919168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.919168 (E_RNA) where: Base-Base interactions energy: -52.487 where: short stacking energy: -45.314 Base-Backbone interact. energy: -0.000 local terms energy: -57.432285 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -3.196 tors. eta vs tors. theta energy: -13.855 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: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -86.965833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.965833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.965833 (E_RNA) where: Base-Base interactions energy: -29.081 where: short stacking energy: -26.622 Base-Backbone interact. energy: -0.047 local terms energy: -57.837731 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -74.783511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.783511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.783511 (E_RNA) where: Base-Base interactions energy: -18.628 where: short stacking energy: -18.628 Base-Backbone interact. energy: -0.001 local terms energy: -56.155022 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -1.372 tors. eta vs tors. theta energy: -11.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -226.606350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.606350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.606350 (E_RNA) where: Base-Base interactions energy: -146.701 where: short stacking energy: -73.836 Base-Backbone interact. energy: -0.002 local terms energy: -79.902562 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -239.647529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.647529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.647529 (E_RNA) where: Base-Base interactions energy: -161.809 where: short stacking energy: -77.159 Base-Backbone interact. energy: -0.303 local terms energy: -77.535634 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -217.255401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.255401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.255401 (E_RNA) where: Base-Base interactions energy: -141.608 where: short stacking energy: -56.290 Base-Backbone interact. energy: -0.021 local terms energy: -75.626736 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -194.176732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.176732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.176732 (E_RNA) where: Base-Base interactions energy: -124.361 where: short stacking energy: -60.521 Base-Backbone interact. energy: -0.191 local terms energy: -69.625058 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -17.196 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: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -170.747168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.747168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.747168 (E_RNA) where: Base-Base interactions energy: -103.841 where: short stacking energy: -51.720 Base-Backbone interact. energy: 0.072 local terms energy: -66.978904 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -174.396854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.396854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.396854 (E_RNA) where: Base-Base interactions energy: -109.938 where: short stacking energy: -53.429 Base-Backbone interact. energy: -0.290 local terms energy: -64.169486 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -10.456 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: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -167.345609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.345609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.345609 (E_RNA) where: Base-Base interactions energy: -94.700 where: short stacking energy: -58.508 Base-Backbone interact. energy: -0.008 local terms energy: -72.637811 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -85.994111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.994111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.994111 (E_RNA) where: Base-Base interactions energy: -30.018 where: short stacking energy: -27.823 Base-Backbone interact. energy: -0.293 local terms energy: -55.682738 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -3.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -93.097390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.097390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.097390 (E_RNA) where: Base-Base interactions energy: -33.767 where: short stacking energy: -33.767 Base-Backbone interact. energy: -0.038 local terms energy: -59.293101 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -84.752290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.752290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.752290 (E_RNA) where: Base-Base interactions energy: -30.392 where: short stacking energy: -27.103 Base-Backbone interact. energy: -0.194 local terms energy: -54.166531 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -9.136 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: 425 Temperature: 0.900000 Total energy: -233.188947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.188947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.188947 (E_RNA) where: Base-Base interactions energy: -150.413 where: short stacking energy: -79.826 Base-Backbone interact. energy: -0.000 local terms energy: -82.775313 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -224.883817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.883817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.883817 (E_RNA) where: Base-Base interactions energy: -162.890 where: short stacking energy: -72.450 Base-Backbone interact. energy: -0.211 local terms energy: -61.783430 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -211.884259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.884259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.884259 (E_RNA) where: Base-Base interactions energy: -144.161 where: short stacking energy: -58.811 Base-Backbone interact. energy: -0.142 local terms energy: -67.581362 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -14.676 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: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -174.934348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.934348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.934348 (E_RNA) where: Base-Base interactions energy: -107.950 where: short stacking energy: -57.404 Base-Backbone interact. energy: 0.162 local terms energy: -67.146153 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -10.692 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -12.969 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -189.880941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.880941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.880941 (E_RNA) where: Base-Base interactions energy: -125.171 where: short stacking energy: -59.662 Base-Backbone interact. energy: 0.536 local terms energy: -65.246226 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -11.098 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -176.571954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.571954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.571954 (E_RNA) where: Base-Base interactions energy: -107.922 where: short stacking energy: -56.221 Base-Backbone interact. energy: -0.160 local terms energy: -68.490268 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -5.013 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: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -147.134552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.134552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.134552 (E_RNA) where: Base-Base interactions energy: -91.896 where: short stacking energy: -53.351 Base-Backbone interact. energy: -0.647 local terms energy: -54.591826 where: bonds (distance) C4'-P energy: -7.714 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -10.318 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -88.208483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.208483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.208483 (E_RNA) where: Base-Base interactions energy: -32.438 where: short stacking energy: -32.438 Base-Backbone interact. energy: 0.619 local terms energy: -56.390013 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -85.346457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.346457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.346457 (E_RNA) where: Base-Base interactions energy: -40.319 where: short stacking energy: -32.833 Base-Backbone interact. energy: -0.249 local terms energy: -44.778553 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -8.241 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -90.608087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.608087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.608087 (E_RNA) where: Base-Base interactions energy: -42.714 where: short stacking energy: -33.668 Base-Backbone interact. energy: 0.599 local terms energy: -48.492972 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -4.233 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -215.903273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.903273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.903273 (E_RNA) where: Base-Base interactions energy: -145.538 where: short stacking energy: -69.340 Base-Backbone interact. energy: -0.058 local terms energy: -70.307811 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -18.709 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: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -216.931152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.931152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.931152 (E_RNA) where: Base-Base interactions energy: -139.248 where: short stacking energy: -75.287 Base-Backbone interact. energy: -0.001 local terms energy: -77.681653 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -11.343 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -161.023323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.023323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.023323 (E_RNA) where: Base-Base interactions energy: -92.874 where: short stacking energy: -48.126 Base-Backbone interact. energy: -0.129 local terms energy: -68.020274 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -9.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -189.051888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.051888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.051888 (E_RNA) where: Base-Base interactions energy: -117.620 where: short stacking energy: -49.160 Base-Backbone interact. energy: -1.358 local terms energy: -70.074856 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -12.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -178.298547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.298547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.298547 (E_RNA) where: Base-Base interactions energy: -122.250 where: short stacking energy: -56.762 Base-Backbone interact. energy: 0.108 local terms energy: -56.156401 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -10.627 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -12.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -157.629243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.629243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.629243 (E_RNA) where: Base-Base interactions energy: -100.266 where: short stacking energy: -48.386 Base-Backbone interact. energy: 1.739 local terms energy: -59.102435 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -6.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -155.947588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.947588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.947588 (E_RNA) where: Base-Base interactions energy: -94.818 where: short stacking energy: -49.592 Base-Backbone interact. energy: -0.043 local terms energy: -61.087118 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -11.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -92.627541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.627541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.627541 (E_RNA) where: Base-Base interactions energy: -40.948 where: short stacking energy: -40.948 Base-Backbone interact. energy: -0.002 local terms energy: -51.677304 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -10.716 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -5.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -115.320501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.320501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.320501 (E_RNA) where: Base-Base interactions energy: -68.114 where: short stacking energy: -33.856 Base-Backbone interact. energy: -0.141 local terms energy: -47.066073 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -85.384732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.384732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.384732 (E_RNA) where: Base-Base interactions energy: -29.172 where: short stacking energy: -25.277 Base-Backbone interact. energy: -0.016 local terms energy: -56.197453 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -220.731591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.731591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.731591 (E_RNA) where: Base-Base interactions energy: -146.421 where: short stacking energy: -59.396 Base-Backbone interact. energy: -0.315 local terms energy: -73.996025 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -5.151 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: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -216.466419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.466419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.466419 (E_RNA) where: Base-Base interactions energy: -138.413 where: short stacking energy: -69.381 Base-Backbone interact. energy: -0.001 local terms energy: -78.052479 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -185.127991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.127991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.127991 (E_RNA) where: Base-Base interactions energy: -113.533 where: short stacking energy: -63.682 Base-Backbone interact. energy: -0.194 local terms energy: -71.400915 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -14.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -198.205458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.205458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.205458 (E_RNA) where: Base-Base interactions energy: -131.157 where: short stacking energy: -58.648 Base-Backbone interact. energy: -0.183 local terms energy: -66.865961 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -14.348 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -199.794774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.794774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.794774 (E_RNA) where: Base-Base interactions energy: -132.274 where: short stacking energy: -69.068 Base-Backbone interact. energy: -0.055 local terms energy: -67.466441 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -9.037 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: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -179.063393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.063393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.063393 (E_RNA) where: Base-Base interactions energy: -110.342 where: short stacking energy: -67.485 Base-Backbone interact. energy: -0.057 local terms energy: -68.664536 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -166.637217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.637217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.637217 (E_RNA) where: Base-Base interactions energy: -98.332 where: short stacking energy: -54.576 Base-Backbone interact. energy: -0.773 local terms energy: -67.531874 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -15.040 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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -133.204729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.204729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.204729 (E_RNA) where: Base-Base interactions energy: -72.330 where: short stacking energy: -32.066 Base-Backbone interact. energy: -0.245 local terms energy: -60.629353 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -79.537321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.537321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.537321 (E_RNA) where: Base-Base interactions energy: -32.665 where: short stacking energy: -16.009 Base-Backbone interact. energy: 0.655 local terms energy: -47.528001 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: 2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -98.973525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.973525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.973525 (E_RNA) where: Base-Base interactions energy: -41.716 where: short stacking energy: -41.716 Base-Backbone interact. energy: 0.145 local terms energy: -57.403163 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -11.537 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -215.023918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.023918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.023918 (E_RNA) where: Base-Base interactions energy: -140.346 where: short stacking energy: -70.192 Base-Backbone interact. energy: -0.003 local terms energy: -74.674740 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -15.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -211.274667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.274667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.274667 (E_RNA) where: Base-Base interactions energy: -142.799 where: short stacking energy: -55.771 Base-Backbone interact. energy: -0.100 local terms energy: -68.375619 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -17.674 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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -211.181391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.181391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.181391 (E_RNA) where: Base-Base interactions energy: -136.978 where: short stacking energy: -60.417 Base-Backbone interact. energy: -0.018 local terms energy: -74.186009 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -8.184 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: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -190.789399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.789399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.789399 (E_RNA) where: Base-Base interactions energy: -122.348 where: short stacking energy: -52.894 Base-Backbone interact. energy: 0.101 local terms energy: -68.542293 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -15.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -180.950535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.950535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.950535 (E_RNA) where: Base-Base interactions energy: -105.675 where: short stacking energy: -58.729 Base-Backbone interact. energy: -0.162 local terms energy: -75.113867 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -11.431 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -189.826340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.826340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.826340 (E_RNA) where: Base-Base interactions energy: -129.576 where: short stacking energy: -62.914 Base-Backbone interact. energy: -0.115 local terms energy: -60.135362 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -9.947 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -11.690 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -160.428179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.428179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.428179 (E_RNA) where: Base-Base interactions energy: -96.027 where: short stacking energy: -48.062 Base-Backbone interact. energy: -0.113 local terms energy: -64.288704 where: bonds (distance) C4'-P energy: -7.123 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -162.840320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.840320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.840320 (E_RNA) where: Base-Base interactions energy: -99.454 where: short stacking energy: -48.320 Base-Backbone interact. energy: -0.688 local terms energy: -62.698330 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -2.863 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -100.886087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.886087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.886087 (E_RNA) where: Base-Base interactions energy: -33.858 where: short stacking energy: -33.858 Base-Backbone interact. energy: -0.043 local terms energy: -66.985320 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -10.808 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: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -86.485434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.485434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.485434 (E_RNA) where: Base-Base interactions energy: -42.214 where: short stacking energy: -25.801 Base-Backbone interact. energy: -0.109 local terms energy: -44.163064 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -10.772 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -1.635 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: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -213.160867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.160867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.160867 (E_RNA) where: Base-Base interactions energy: -133.105 where: short stacking energy: -62.783 Base-Backbone interact. energy: -0.006 local terms energy: -80.050374 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -215.482462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.482462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.482462 (E_RNA) where: Base-Base interactions energy: -149.437 where: short stacking energy: -65.293 Base-Backbone interact. energy: -0.633 local terms energy: -65.412299 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -6.765 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: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -206.879061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.879061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.879061 (E_RNA) where: Base-Base interactions energy: -143.876 where: short stacking energy: -54.335 Base-Backbone interact. energy: 0.267 local terms energy: -63.270155 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -3.026 tors. eta vs tors. theta energy: -15.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -188.513363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.513363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.513363 (E_RNA) where: Base-Base interactions energy: -122.148 where: short stacking energy: -62.950 Base-Backbone interact. energy: -0.100 local terms energy: -66.264553 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -202.233211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.233211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.233211 (E_RNA) where: Base-Base interactions energy: -128.844 where: short stacking energy: -54.236 Base-Backbone interact. energy: 0.227 local terms energy: -73.616523 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -14.308 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: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -164.299820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.299820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.299820 (E_RNA) where: Base-Base interactions energy: -107.859 where: short stacking energy: -56.552 Base-Backbone interact. energy: 0.204 local terms energy: -56.644072 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -3.810 tors. eta vs tors. theta energy: -12.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -155.652569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.652569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.652569 (E_RNA) where: Base-Base interactions energy: -91.567 where: short stacking energy: -38.319 Base-Backbone interact. energy: -0.591 local terms energy: -63.494909 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -13.150 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: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -161.716407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.716407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.716407 (E_RNA) where: Base-Base interactions energy: -105.576 where: short stacking energy: -46.045 Base-Backbone interact. energy: -0.449 local terms energy: -55.691420 where: bonds (distance) C4'-P energy: -8.745 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -85.990439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.990439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.990439 (E_RNA) where: Base-Base interactions energy: -32.750 where: short stacking energy: -27.358 Base-Backbone interact. energy: -0.273 local terms energy: -52.967809 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -11.893 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -106.603315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.603315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.603315 (E_RNA) where: Base-Base interactions energy: -56.876 where: short stacking energy: -49.759 Base-Backbone interact. energy: -0.047 local terms energy: -49.680141 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -3.884 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -216.312942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.312942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.312942 (E_RNA) where: Base-Base interactions energy: -143.658 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.006 local terms energy: -72.649273 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -22.155 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: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -209.369675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.369675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.369675 (E_RNA) where: Base-Base interactions energy: -135.691 where: short stacking energy: -63.332 Base-Backbone interact. energy: -0.008 local terms energy: -73.670860 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -190.189449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.189449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.189449 (E_RNA) where: Base-Base interactions energy: -118.029 where: short stacking energy: -50.979 Base-Backbone interact. energy: 0.227 local terms energy: -72.387209 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -202.078871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.078871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.078871 (E_RNA) where: Base-Base interactions energy: -134.394 where: short stacking energy: -62.216 Base-Backbone interact. energy: -0.239 local terms energy: -67.445944 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -20.135 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: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -196.571576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.571576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.571576 (E_RNA) where: Base-Base interactions energy: -126.205 where: short stacking energy: -63.111 Base-Backbone interact. energy: 1.201 local terms energy: -71.567057 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -15.892 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: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -176.519478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.519478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.519478 (E_RNA) where: Base-Base interactions energy: -112.395 where: short stacking energy: -57.469 Base-Backbone interact. energy: 0.103 local terms energy: -64.227690 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -4.171 tors. eta vs tors. theta energy: -15.433 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: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -157.554430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.554430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.554430 (E_RNA) where: Base-Base interactions energy: -92.900 where: short stacking energy: -42.335 Base-Backbone interact. energy: -0.045 local terms energy: -64.610016 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -154.185451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.185451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.185451 (E_RNA) where: Base-Base interactions energy: -97.703 where: short stacking energy: -44.322 Base-Backbone interact. energy: -0.085 local terms energy: -56.397587 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -11.972 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -86.283463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.283463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.283463 (E_RNA) where: Base-Base interactions energy: -36.673 where: short stacking energy: -35.110 Base-Backbone interact. energy: -0.539 local terms energy: -49.071372 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -3.274 flat angles P-C4'-P energy: -12.353 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: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -97.543060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.543060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.543060 (E_RNA) where: Base-Base interactions energy: -41.040 where: short stacking energy: -34.562 Base-Backbone interact. energy: -0.015 local terms energy: -56.488451 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -229.989900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.989900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.989900 (E_RNA) where: Base-Base interactions energy: -157.774 where: short stacking energy: -71.456 Base-Backbone interact. energy: -0.005 local terms energy: -72.211021 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -200.138164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.138164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.138164 (E_RNA) where: Base-Base interactions energy: -128.810 where: short stacking energy: -54.523 Base-Backbone interact. energy: -0.684 local terms energy: -70.643641 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -205.895039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.895039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.895039 (E_RNA) where: Base-Base interactions energy: -133.422 where: short stacking energy: -63.879 Base-Backbone interact. energy: -0.023 local terms energy: -72.450701 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -196.780354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.780354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.780354 (E_RNA) where: Base-Base interactions energy: -125.358 where: short stacking energy: -59.844 Base-Backbone interact. energy: -0.146 local terms energy: -71.276424 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -10.016 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: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -196.341500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.341500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.341500 (E_RNA) where: Base-Base interactions energy: -128.715 where: short stacking energy: -52.167 Base-Backbone interact. energy: -0.321 local terms energy: -67.305833 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -13.324 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: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -174.647890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.647890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.647890 (E_RNA) where: Base-Base interactions energy: -115.484 where: short stacking energy: -55.143 Base-Backbone interact. energy: 0.251 local terms energy: -59.414571 where: bonds (distance) C4'-P energy: -10.770 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -11.996 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: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -169.049800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.049800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.049800 (E_RNA) where: Base-Base interactions energy: -97.849 where: short stacking energy: -48.214 Base-Backbone interact. energy: 0.404 local terms energy: -71.605514 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -146.347637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.347637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.347637 (E_RNA) where: Base-Base interactions energy: -90.314 where: short stacking energy: -30.652 Base-Backbone interact. energy: -0.511 local terms energy: -55.522651 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -6.726 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: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -85.017709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.017709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.017709 (E_RNA) where: Base-Base interactions energy: -29.196 where: short stacking energy: -29.196 Base-Backbone interact. energy: -0.127 local terms energy: -55.693968 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -98.466953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.466953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.466953 (E_RNA) where: Base-Base interactions energy: -40.728 where: short stacking energy: -27.705 Base-Backbone interact. energy: -0.162 local terms energy: -57.576415 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -3.510 tors. eta vs tors. theta energy: -6.892 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: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -206.537341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.537341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.537341 (E_RNA) where: Base-Base interactions energy: -139.745 where: short stacking energy: -58.308 Base-Backbone interact. energy: -0.131 local terms energy: -66.661281 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -11.880 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: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -220.286276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.286276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.286276 (E_RNA) where: Base-Base interactions energy: -146.667 where: short stacking energy: -66.162 Base-Backbone interact. energy: -0.006 local terms energy: -73.613024 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -198.791600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.791600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.791600 (E_RNA) where: Base-Base interactions energy: -118.000 where: short stacking energy: -68.315 Base-Backbone interact. energy: -0.134 local terms energy: -80.657027 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -219.729082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.729082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.729082 (E_RNA) where: Base-Base interactions energy: -143.700 where: short stacking energy: -73.854 Base-Backbone interact. energy: -0.001 local terms energy: -76.027827 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -6.815 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: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -199.818506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.818506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.818506 (E_RNA) where: Base-Base interactions energy: -137.590 where: short stacking energy: -53.873 Base-Backbone interact. energy: -0.078 local terms energy: -62.150784 where: bonds (distance) C4'-P energy: -8.993 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -12.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -164.757257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.757257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.757257 (E_RNA) where: Base-Base interactions energy: -100.038 where: short stacking energy: -54.280 Base-Backbone interact. energy: 0.947 local terms energy: -65.666485 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -11.902 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: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -162.301382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.301382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.301382 (E_RNA) where: Base-Base interactions energy: -90.818 where: short stacking energy: -43.347 Base-Backbone interact. energy: -0.653 local terms energy: -70.830685 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -8.938 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: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -159.768330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.768330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.768330 (E_RNA) where: Base-Base interactions energy: -96.657 where: short stacking energy: -45.898 Base-Backbone interact. energy: -0.097 local terms energy: -63.013675 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -9.137 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: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -88.957906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.957906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.957906 (E_RNA) where: Base-Base interactions energy: -35.130 where: short stacking energy: -33.383 Base-Backbone interact. energy: -0.055 local terms energy: -53.772938 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -7.317 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: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -96.813460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.813460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.813460 (E_RNA) where: Base-Base interactions energy: -44.025 where: short stacking energy: -43.174 Base-Backbone interact. energy: -0.122 local terms energy: -52.666740 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -225.334192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.334192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.334192 (E_RNA) where: Base-Base interactions energy: -145.861 where: short stacking energy: -63.700 Base-Backbone interact. energy: -0.036 local terms energy: -79.437693 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -229.249602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.249602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.249602 (E_RNA) where: Base-Base interactions energy: -159.983 where: short stacking energy: -67.114 Base-Backbone interact. energy: -0.020 local terms energy: -69.246733 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -5.066 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -203.450703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.450703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.450703 (E_RNA) where: Base-Base interactions energy: -132.943 where: short stacking energy: -62.131 Base-Backbone interact. energy: -0.073 local terms energy: -70.435312 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -212.260113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.260113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.260113 (E_RNA) where: Base-Base interactions energy: -136.301 where: short stacking energy: -66.276 Base-Backbone interact. energy: -0.433 local terms energy: -75.526099 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -193.626009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.626009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.626009 (E_RNA) where: Base-Base interactions energy: -124.891 where: short stacking energy: -57.331 Base-Backbone interact. energy: -0.133 local terms energy: -68.602179 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -153.830089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.830089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.830089 (E_RNA) where: Base-Base interactions energy: -92.519 where: short stacking energy: -49.457 Base-Backbone interact. energy: -0.130 local terms energy: -61.180352 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -11.743 flat angles C4'-P-C4' energy: -9.243 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -14.441 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: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -177.935455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.935455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.935455 (E_RNA) where: Base-Base interactions energy: -110.729 where: short stacking energy: -43.123 Base-Backbone interact. energy: -0.900 local terms energy: -66.305743 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -11.455 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: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -141.235469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.235469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.235469 (E_RNA) where: Base-Base interactions energy: -81.155 where: short stacking energy: -33.946 Base-Backbone interact. energy: -0.119 local terms energy: -59.961330 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -6.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -82.691478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.691478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.691478 (E_RNA) where: Base-Base interactions energy: -25.253 where: short stacking energy: -20.356 Base-Backbone interact. energy: -1.538 local terms energy: -55.900969 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -10.803 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -76.187937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.187937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.187937 (E_RNA) where: Base-Base interactions energy: -19.052 where: short stacking energy: -18.790 Base-Backbone interact. energy: 0.222 local terms energy: -57.357640 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -230.623301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.623301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.623301 (E_RNA) where: Base-Base interactions energy: -157.186 where: short stacking energy: -75.958 Base-Backbone interact. energy: -0.184 local terms energy: -73.253216 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -21.159 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: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -223.313365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.313365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.313365 (E_RNA) where: Base-Base interactions energy: -149.463 where: short stacking energy: -64.890 Base-Backbone interact. energy: -0.030 local terms energy: -73.820686 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -4.096 tors. eta vs tors. theta energy: -20.762 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: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -206.878320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.878320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.878320 (E_RNA) where: Base-Base interactions energy: -130.530 where: short stacking energy: -65.913 Base-Backbone interact. energy: -0.008 local terms energy: -76.340591 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -210.039250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.039250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.039250 (E_RNA) where: Base-Base interactions energy: -138.019 where: short stacking energy: -69.291 Base-Backbone interact. energy: -0.008 local terms energy: -72.011955 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -9.287 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: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -196.916035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.916035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.916035 (E_RNA) where: Base-Base interactions energy: -133.181 where: short stacking energy: -56.387 Base-Backbone interact. energy: -0.029 local terms energy: -63.705806 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -8.770 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -160.666372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.666372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.666372 (E_RNA) where: Base-Base interactions energy: -103.539 where: short stacking energy: -57.423 Base-Backbone interact. energy: 1.863 local terms energy: -58.990159 where: bonds (distance) C4'-P energy: -9.480 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -9.913 flat angles P-C4'-P energy: -13.194 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: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -154.950191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.950191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.950191 (E_RNA) where: Base-Base interactions energy: -105.116 where: short stacking energy: -50.960 Base-Backbone interact. energy: -0.670 local terms energy: -49.164489 where: bonds (distance) C4'-P energy: -8.641 bonds (distance) P-C4' energy: -11.450 flat angles C4'-P-C4' energy: -9.443 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -11.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -163.184964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.184964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.184964 (E_RNA) where: Base-Base interactions energy: -110.672 where: short stacking energy: -42.936 Base-Backbone interact. energy: 0.927 local terms energy: -53.439964 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -83.936233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.936233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.936233 (E_RNA) where: Base-Base interactions energy: -40.865 where: short stacking energy: -31.779 Base-Backbone interact. energy: -0.128 local terms energy: -42.943129 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -0.318 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -89.150257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.150257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.150257 (E_RNA) where: Base-Base interactions energy: -41.591 where: short stacking energy: -40.970 Base-Backbone interact. energy: -0.014 local terms energy: -47.545354 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -0.592 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: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -228.027713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.027713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.027713 (E_RNA) where: Base-Base interactions energy: -156.217 where: short stacking energy: -68.590 Base-Backbone interact. energy: -0.130 local terms energy: -71.680385 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -226.446175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.446175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.446175 (E_RNA) where: Base-Base interactions energy: -156.249 where: short stacking energy: -73.126 Base-Backbone interact. energy: -0.158 local terms energy: -70.039081 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -204.908431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.908431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.908431 (E_RNA) where: Base-Base interactions energy: -129.858 where: short stacking energy: -58.850 Base-Backbone interact. energy: -0.743 local terms energy: -74.306874 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -13.226 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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -198.417011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.417011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.417011 (E_RNA) where: Base-Base interactions energy: -120.242 where: short stacking energy: -60.423 Base-Backbone interact. energy: -0.002 local terms energy: -78.173265 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -19.992 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: 435 Temperature: 1.100000 Total energy: -191.856785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.856785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.856785 (E_RNA) where: Base-Base interactions energy: -119.006 where: short stacking energy: -65.307 Base-Backbone interact. energy: -0.002 local terms energy: -72.849141 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -164.983388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.983388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.983388 (E_RNA) where: Base-Base interactions energy: -101.583 where: short stacking energy: -45.038 Base-Backbone interact. energy: -0.016 local terms energy: -63.384274 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -9.714 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: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -157.485932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.485932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.485932 (E_RNA) where: Base-Base interactions energy: -100.329 where: short stacking energy: -42.117 Base-Backbone interact. energy: -0.328 local terms energy: -56.829192 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -9.557 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -7.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -117.884061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.884061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.884061 (E_RNA) where: Base-Base interactions energy: -59.885 where: short stacking energy: -23.216 Base-Backbone interact. energy: -0.021 local terms energy: -57.978062 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -88.366808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.366808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.366808 (E_RNA) where: Base-Base interactions energy: -35.511 where: short stacking energy: -16.666 Base-Backbone interact. energy: -0.008 local terms energy: -52.848037 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -12.314 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -80.654091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.654091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.654091 (E_RNA) where: Base-Base interactions energy: -27.954 where: short stacking energy: -15.268 Base-Backbone interact. energy: -0.928 local terms energy: -51.772177 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -0.451 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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -235.333051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.333051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.333051 (E_RNA) where: Base-Base interactions energy: -161.324 where: short stacking energy: -70.827 Base-Backbone interact. energy: 0.409 local terms energy: -74.417753 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -4.723 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -218.784381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.784381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.784381 (E_RNA) where: Base-Base interactions energy: -146.135 where: short stacking energy: -66.182 Base-Backbone interact. energy: -0.003 local terms energy: -72.646943 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -207.338638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.338638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.338638 (E_RNA) where: Base-Base interactions energy: -128.871 where: short stacking energy: -64.561 Base-Backbone interact. energy: -0.324 local terms energy: -78.143786 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -198.870577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.870577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.870577 (E_RNA) where: Base-Base interactions energy: -127.394 where: short stacking energy: -71.863 Base-Backbone interact. energy: -0.483 local terms energy: -70.993594 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -192.530558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.530558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.530558 (E_RNA) where: Base-Base interactions energy: -122.491 where: short stacking energy: -48.276 Base-Backbone interact. energy: -0.249 local terms energy: -69.790642 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -14.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -163.433244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.433244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.433244 (E_RNA) where: Base-Base interactions energy: -101.016 where: short stacking energy: -34.826 Base-Backbone interact. energy: -0.158 local terms energy: -62.259289 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -12.627 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: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -167.132417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.132417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.132417 (E_RNA) where: Base-Base interactions energy: -105.107 where: short stacking energy: -43.286 Base-Backbone interact. energy: -0.254 local terms energy: -61.771926 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -7.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -136.920112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.920112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.920112 (E_RNA) where: Base-Base interactions energy: -77.494 where: short stacking energy: -37.402 Base-Backbone interact. energy: -0.147 local terms energy: -59.279136 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -94.019770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.019770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.019770 (E_RNA) where: Base-Base interactions energy: -41.658 where: short stacking energy: -33.537 Base-Backbone interact. energy: 3.213 local terms energy: -55.574455 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -3.388 tors. eta vs tors. theta energy: -4.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -87.837783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.837783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.837783 (E_RNA) where: Base-Base interactions energy: -36.435 where: short stacking energy: -20.657 Base-Backbone interact. energy: -0.141 local terms energy: -51.262389 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -226.705589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.705589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.705589 (E_RNA) where: Base-Base interactions energy: -147.686 where: short stacking energy: -70.546 Base-Backbone interact. energy: -0.018 local terms energy: -79.001013 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -214.773725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.773725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.773725 (E_RNA) where: Base-Base interactions energy: -132.328 where: short stacking energy: -66.969 Base-Backbone interact. energy: -0.005 local terms energy: -82.440570 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -206.985387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.985387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.985387 (E_RNA) where: Base-Base interactions energy: -135.693 where: short stacking energy: -55.437 Base-Backbone interact. energy: -0.002 local terms energy: -71.290595 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -199.416482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.416482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.416482 (E_RNA) where: Base-Base interactions energy: -125.530 where: short stacking energy: -58.861 Base-Backbone interact. energy: 0.083 local terms energy: -73.969475 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -11.019 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: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -182.469558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.469558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.469558 (E_RNA) where: Base-Base interactions energy: -116.789 where: short stacking energy: -49.626 Base-Backbone interact. energy: -0.278 local terms energy: -65.402454 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -186.715809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.715809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.715809 (E_RNA) where: Base-Base interactions energy: -120.517 where: short stacking energy: -55.802 Base-Backbone interact. energy: -0.335 local terms energy: -65.863484 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -12.396 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -149.486749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.486749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.486749 (E_RNA) where: Base-Base interactions energy: -102.013 where: short stacking energy: -33.382 Base-Backbone interact. energy: -0.440 local terms energy: -47.034586 where: bonds (distance) C4'-P energy: -9.988 bonds (distance) P-C4' energy: -12.252 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -173.958404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.958404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.958404 (E_RNA) where: Base-Base interactions energy: -112.803 where: short stacking energy: -53.932 Base-Backbone interact. energy: -0.388 local terms energy: -60.767337 where: bonds (distance) C4'-P energy: -9.236 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -9.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -83.755924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.755924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.755924 (E_RNA) where: Base-Base interactions energy: -31.830 where: short stacking energy: -25.259 Base-Backbone interact. energy: -0.077 local terms energy: -51.848187 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -3.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -97.239182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.239182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.239182 (E_RNA) where: Base-Base interactions energy: -41.173 where: short stacking energy: -33.676 Base-Backbone interact. energy: -0.203 local terms energy: -55.862646 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -224.782927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.782927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.782927 (E_RNA) where: Base-Base interactions energy: -142.345 where: short stacking energy: -72.887 Base-Backbone interact. energy: -0.002 local terms energy: -82.435967 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -20.410 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: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -226.233329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.233329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.233329 (E_RNA) where: Base-Base interactions energy: -147.984 where: short stacking energy: -71.078 Base-Backbone interact. energy: -0.019 local terms energy: -78.230704 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -214.343723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.343723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.343723 (E_RNA) where: Base-Base interactions energy: -132.764 where: short stacking energy: -69.025 Base-Backbone interact. energy: -0.004 local terms energy: -81.576393 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -193.297887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.297887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.297887 (E_RNA) where: Base-Base interactions energy: -128.538 where: short stacking energy: -52.709 Base-Backbone interact. energy: -0.093 local terms energy: -64.666927 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -190.958299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.958299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.958299 (E_RNA) where: Base-Base interactions energy: -119.041 where: short stacking energy: -53.478 Base-Backbone interact. energy: -0.222 local terms energy: -71.695043 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -181.616978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.616978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.616978 (E_RNA) where: Base-Base interactions energy: -126.169 where: short stacking energy: -62.043 Base-Backbone interact. energy: -0.292 local terms energy: -55.155988 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -10.608 flat angles C4'-P-C4' energy: -9.079 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -174.661060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.661060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.661060 (E_RNA) where: Base-Base interactions energy: -111.509 where: short stacking energy: -47.873 Base-Backbone interact. energy: -0.083 local terms energy: -63.069369 where: bonds (distance) C4'-P energy: -7.366 bonds (distance) P-C4' energy: -11.860 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -135.821858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.821858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.821858 (E_RNA) where: Base-Base interactions energy: -76.778 where: short stacking energy: -38.478 Base-Backbone interact. energy: -0.467 local terms energy: -58.576771 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -87.300011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.300011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.300011 (E_RNA) where: Base-Base interactions energy: -40.043 where: short stacking energy: -40.043 Base-Backbone interact. energy: -0.060 local terms energy: -47.196398 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -8.560 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -79.573880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.573880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.573880 (E_RNA) where: Base-Base interactions energy: -27.036 where: short stacking energy: -25.392 Base-Backbone interact. energy: 0.119 local terms energy: -52.656382 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -8.755 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -6.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -207.380929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.380929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.380929 (E_RNA) where: Base-Base interactions energy: -132.388 where: short stacking energy: -60.402 Base-Backbone interact. energy: -0.145 local terms energy: -74.848278 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -223.582483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.582483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.582483 (E_RNA) where: Base-Base interactions energy: -139.782 where: short stacking energy: -70.247 Base-Backbone interact. energy: -0.107 local terms energy: -83.693038 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -10.453 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: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -211.413570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.413570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.413570 (E_RNA) where: Base-Base interactions energy: -134.341 where: short stacking energy: -66.737 Base-Backbone interact. energy: -0.102 local terms energy: -76.969845 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -203.140110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.140110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.140110 (E_RNA) where: Base-Base interactions energy: -133.445 where: short stacking energy: -62.724 Base-Backbone interact. energy: -1.036 local terms energy: -68.659113 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -18.534 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: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -198.881473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.881473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.881473 (E_RNA) where: Base-Base interactions energy: -128.487 where: short stacking energy: -57.925 Base-Backbone interact. energy: -0.258 local terms energy: -70.136242 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -173.265148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.265148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.265148 (E_RNA) where: Base-Base interactions energy: -109.570 where: short stacking energy: -58.540 Base-Backbone interact. energy: -0.056 local terms energy: -63.639017 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -10.552 flat angles P-C4'-P energy: -10.512 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: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -169.091428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.091428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.091428 (E_RNA) where: Base-Base interactions energy: -109.301 where: short stacking energy: -48.259 Base-Backbone interact. energy: 0.513 local terms energy: -60.302951 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -140.428026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.428026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.428026 (E_RNA) where: Base-Base interactions energy: -86.212 where: short stacking energy: -41.844 Base-Backbone interact. energy: -0.320 local terms energy: -53.896135 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -11.104 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -84.490978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.490978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.490978 (E_RNA) where: Base-Base interactions energy: -35.061 where: short stacking energy: -25.387 Base-Backbone interact. energy: -0.138 local terms energy: -49.291954 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -79.750310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.750310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.750310 (E_RNA) where: Base-Base interactions energy: -32.353 where: short stacking energy: -24.501 Base-Backbone interact. energy: -0.594 local terms energy: -46.802852 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -225.170681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.170681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.170681 (E_RNA) where: Base-Base interactions energy: -144.867 where: short stacking energy: -74.747 Base-Backbone interact. energy: -0.468 local terms energy: -79.835702 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -205.054811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.054811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.054811 (E_RNA) where: Base-Base interactions energy: -136.940 where: short stacking energy: -57.256 Base-Backbone interact. energy: -0.352 local terms energy: -67.763086 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -13.240 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: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -202.233429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.233429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.233429 (E_RNA) where: Base-Base interactions energy: -127.282 where: short stacking energy: -56.968 Base-Backbone interact. energy: -0.028 local terms energy: -74.923299 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -199.899421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.899421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.899421 (E_RNA) where: Base-Base interactions energy: -120.134 where: short stacking energy: -59.013 Base-Backbone interact. energy: -0.006 local terms energy: -79.760059 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -172.086978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.086978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.086978 (E_RNA) where: Base-Base interactions energy: -98.095 where: short stacking energy: -46.908 Base-Backbone interact. energy: -0.064 local terms energy: -73.927603 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -14.951 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: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -188.240525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.240525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.240525 (E_RNA) where: Base-Base interactions energy: -118.572 where: short stacking energy: -51.819 Base-Backbone interact. energy: -0.284 local terms energy: -69.384314 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -11.494 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: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -177.093944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.093944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.093944 (E_RNA) where: Base-Base interactions energy: -119.986 where: short stacking energy: -47.710 Base-Backbone interact. energy: 0.043 local terms energy: -57.150934 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -6.167 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: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -140.688431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.688431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.688431 (E_RNA) where: Base-Base interactions energy: -78.780 where: short stacking energy: -38.247 Base-Backbone interact. energy: -0.232 local terms energy: -61.675868 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -94.720727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.720727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.720727 (E_RNA) where: Base-Base interactions energy: -41.677 where: short stacking energy: -18.451 Base-Backbone interact. energy: -0.130 local terms energy: -52.914494 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -4.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -78.182869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.182869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.182869 (E_RNA) where: Base-Base interactions energy: -26.519 where: short stacking energy: -17.823 Base-Backbone interact. energy: 0.329 local terms energy: -51.993126 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: 0.636 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: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -225.829445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.829445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.829445 (E_RNA) where: Base-Base interactions energy: -145.989 where: short stacking energy: -77.162 Base-Backbone interact. energy: -0.000 local terms energy: -79.840390 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -200.143319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.143319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.143319 (E_RNA) where: Base-Base interactions energy: -132.675 where: short stacking energy: -57.501 Base-Backbone interact. energy: -0.082 local terms energy: -67.386009 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -12.568 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: 441 Temperature: 1.000000 Total energy: -200.513660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.513660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.513660 (E_RNA) where: Base-Base interactions energy: -136.030 where: short stacking energy: -57.118 Base-Backbone interact. energy: -0.014 local terms energy: -64.469135 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -202.955419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.955419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.955419 (E_RNA) where: Base-Base interactions energy: -127.663 where: short stacking energy: -63.636 Base-Backbone interact. energy: -0.640 local terms energy: -74.651754 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -187.878376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.878376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.878376 (E_RNA) where: Base-Base interactions energy: -121.132 where: short stacking energy: -55.312 Base-Backbone interact. energy: -0.181 local terms energy: -66.565836 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -8.202 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -197.922851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.922851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.922851 (E_RNA) where: Base-Base interactions energy: -126.470 where: short stacking energy: -55.131 Base-Backbone interact. energy: 1.022 local terms energy: -72.474555 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -15.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -190.538271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.538271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.538271 (E_RNA) where: Base-Base interactions energy: -114.074 where: short stacking energy: -62.657 Base-Backbone interact. energy: -0.009 local terms energy: -76.455401 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -109.828481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.828481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.828481 (E_RNA) where: Base-Base interactions energy: -45.940 where: short stacking energy: -45.009 Base-Backbone interact. energy: -0.003 local terms energy: -63.885725 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -129.677205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.677205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.677205 (E_RNA) where: Base-Base interactions energy: -73.442 where: short stacking energy: -34.874 Base-Backbone interact. energy: -0.201 local terms energy: -56.033646 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -74.157084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.157084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.157084 (E_RNA) where: Base-Base interactions energy: -28.634 where: short stacking energy: -26.155 Base-Backbone interact. energy: 1.105 local terms energy: -46.628787 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: 1.559 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: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -207.782041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.782041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.782041 (E_RNA) where: Base-Base interactions energy: -141.610 where: short stacking energy: -67.376 Base-Backbone interact. energy: -0.067 local terms energy: -66.104972 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -15.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -210.664957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.664957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.664957 (E_RNA) where: Base-Base interactions energy: -132.983 where: short stacking energy: -71.783 Base-Backbone interact. energy: -0.068 local terms energy: -77.614210 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -6.945 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: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -200.491049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.491049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.491049 (E_RNA) where: Base-Base interactions energy: -132.561 where: short stacking energy: -53.394 Base-Backbone interact. energy: -0.026 local terms energy: -67.903552 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -13.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -190.127220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.127220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.127220 (E_RNA) where: Base-Base interactions energy: -129.511 where: short stacking energy: -56.145 Base-Backbone interact. energy: -0.003 local terms energy: -60.613226 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -11.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -201.838642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.838642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.838642 (E_RNA) where: Base-Base interactions energy: -143.431 where: short stacking energy: -53.299 Base-Backbone interact. energy: -0.072 local terms energy: -58.335325 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -11.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -196.956671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.956671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.956671 (E_RNA) where: Base-Base interactions energy: -140.056 where: short stacking energy: -51.968 Base-Backbone interact. energy: -0.107 local terms energy: -56.793295 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -11.150 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -11.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -147.686109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.686109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.686109 (E_RNA) where: Base-Base interactions energy: -96.040 where: short stacking energy: -33.620 Base-Backbone interact. energy: -0.181 local terms energy: -51.464319 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -9.416 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -4.708 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: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -90.641291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.641291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.641291 (E_RNA) where: Base-Base interactions energy: -32.230 where: short stacking energy: -31.457 Base-Backbone interact. energy: 0.548 local terms energy: -58.959125 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -128.422871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.422871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.422871 (E_RNA) where: Base-Base interactions energy: -75.659 where: short stacking energy: -28.865 Base-Backbone interact. energy: 1.136 local terms energy: -53.899601 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -4.214 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -83.660602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.660602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.660602 (E_RNA) where: Base-Base interactions energy: -38.492 where: short stacking energy: -21.391 Base-Backbone interact. energy: -0.156 local terms energy: -45.013443 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -8.804 flat angles P-C4'-P energy: -6.009 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: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -209.409646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.409646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.409646 (E_RNA) where: Base-Base interactions energy: -133.504 where: short stacking energy: -70.649 Base-Backbone interact. energy: -0.188 local terms energy: -75.717669 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -16.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -209.257194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.257194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.257194 (E_RNA) where: Base-Base interactions energy: -129.312 where: short stacking energy: -62.504 Base-Backbone interact. energy: -0.000 local terms energy: -79.944283 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -199.424824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.424824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.424824 (E_RNA) where: Base-Base interactions energy: -134.232 where: short stacking energy: -60.146 Base-Backbone interact. energy: -0.017 local terms energy: -65.176319 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -214.507924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.507924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.507924 (E_RNA) where: Base-Base interactions energy: -145.072 where: short stacking energy: -67.600 Base-Backbone interact. energy: -0.004 local terms energy: -69.432660 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -3.622 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -202.731115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.731115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.731115 (E_RNA) where: Base-Base interactions energy: -138.060 where: short stacking energy: -55.700 Base-Backbone interact. energy: -0.169 local terms energy: -64.501812 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -176.266386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.266386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.266386 (E_RNA) where: Base-Base interactions energy: -106.378 where: short stacking energy: -53.136 Base-Backbone interact. energy: -0.527 local terms energy: -69.361360 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -174.863762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.863762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.863762 (E_RNA) where: Base-Base interactions energy: -130.567 where: short stacking energy: -48.816 Base-Backbone interact. energy: -0.105 local terms energy: -44.191872 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -10.839 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -5.226 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: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -158.071857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.071857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.071857 (E_RNA) where: Base-Base interactions energy: -104.790 where: short stacking energy: -44.127 Base-Backbone interact. energy: -0.062 local terms energy: -53.220305 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -7.209 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -82.883217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.883217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.883217 (E_RNA) where: Base-Base interactions energy: -32.325 where: short stacking energy: -24.363 Base-Backbone interact. energy: -0.177 local terms energy: -50.381538 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -86.235170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.235170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.235170 (E_RNA) where: Base-Base interactions energy: -31.988 where: short stacking energy: -26.059 Base-Backbone interact. energy: 1.527 local terms energy: -55.774713 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -4.464 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: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -219.741110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.741110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.741110 (E_RNA) where: Base-Base interactions energy: -137.993 where: short stacking energy: -70.675 Base-Backbone interact. energy: -0.774 local terms energy: -80.973861 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -196.391112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.391112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.391112 (E_RNA) where: Base-Base interactions energy: -121.248 where: short stacking energy: -59.102 Base-Backbone interact. energy: 0.215 local terms energy: -75.358161 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -13.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -203.529613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.529613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.529613 (E_RNA) where: Base-Base interactions energy: -131.818 where: short stacking energy: -63.159 Base-Backbone interact. energy: 0.601 local terms energy: -72.312357 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -15.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -206.544395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.544395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.544395 (E_RNA) where: Base-Base interactions energy: -137.931 where: short stacking energy: -62.501 Base-Backbone interact. energy: -0.028 local terms energy: -68.584778 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -186.739548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.739548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.739548 (E_RNA) where: Base-Base interactions energy: -120.386 where: short stacking energy: -46.773 Base-Backbone interact. energy: -0.031 local terms energy: -66.322202 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -183.837298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.837298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.837298 (E_RNA) where: Base-Base interactions energy: -112.658 where: short stacking energy: -49.541 Base-Backbone interact. energy: -0.378 local terms energy: -70.801596 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -10.194 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: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -172.388311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.388311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.388311 (E_RNA) where: Base-Base interactions energy: -106.492 where: short stacking energy: -49.522 Base-Backbone interact. energy: -0.001 local terms energy: -65.894838 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -15.541 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: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -170.471334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.471334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.471334 (E_RNA) where: Base-Base interactions energy: -101.246 where: short stacking energy: -48.602 Base-Backbone interact. energy: -1.038 local terms energy: -68.186881 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -10.350 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -88.966420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.966420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.966420 (E_RNA) where: Base-Base interactions energy: -42.287 where: short stacking energy: -30.980 Base-Backbone interact. energy: -0.491 local terms energy: -46.188523 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -88.586865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.586865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.586865 (E_RNA) where: Base-Base interactions energy: -40.822 where: short stacking energy: -37.420 Base-Backbone interact. energy: -0.124 local terms energy: -47.640701 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -6.080 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: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -218.721891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.721891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.721891 (E_RNA) where: Base-Base interactions energy: -140.159 where: short stacking energy: -69.896 Base-Backbone interact. energy: 1.267 local terms energy: -79.829019 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -199.593283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.593283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.593283 (E_RNA) where: Base-Base interactions energy: -125.389 where: short stacking energy: -59.364 Base-Backbone interact. energy: -0.002 local terms energy: -74.201865 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -208.795432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.795432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.795432 (E_RNA) where: Base-Base interactions energy: -134.871 where: short stacking energy: -69.635 Base-Backbone interact. energy: -0.002 local terms energy: -73.922855 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -188.352823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.352823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.352823 (E_RNA) where: Base-Base interactions energy: -117.696 where: short stacking energy: -51.446 Base-Backbone interact. energy: 0.504 local terms energy: -71.160470 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -184.687873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.687873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.687873 (E_RNA) where: Base-Base interactions energy: -118.841 where: short stacking energy: -55.608 Base-Backbone interact. energy: -0.051 local terms energy: -65.795325 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -182.789837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.789837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.789837 (E_RNA) where: Base-Base interactions energy: -119.102 where: short stacking energy: -53.132 Base-Backbone interact. energy: -0.109 local terms energy: -63.579406 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -12.783 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: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -169.748005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.748005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.748005 (E_RNA) where: Base-Base interactions energy: -100.536 where: short stacking energy: -47.559 Base-Backbone interact. energy: -0.102 local terms energy: -69.109243 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -9.657 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: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -176.058069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.058069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.058069 (E_RNA) where: Base-Base interactions energy: -120.148 where: short stacking energy: -47.247 Base-Backbone interact. energy: -0.294 local terms energy: -55.616144 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -91.272877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.272877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.272877 (E_RNA) where: Base-Base interactions energy: -45.059 where: short stacking energy: -22.432 Base-Backbone interact. energy: -1.294 local terms energy: -44.919595 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -9.147 flat angles P-C4'-P energy: -4.622 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -82.734913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.734913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.734913 (E_RNA) where: Base-Base interactions energy: -38.473 where: short stacking energy: -38.473 Base-Backbone interact. energy: -0.216 local terms energy: -44.046022 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -9.493 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -222.165946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.165946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.165946 (E_RNA) where: Base-Base interactions energy: -143.986 where: short stacking energy: -73.909 Base-Backbone interact. energy: 0.181 local terms energy: -78.361080 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -214.846323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.846323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.846323 (E_RNA) where: Base-Base interactions energy: -147.431 where: short stacking energy: -65.234 Base-Backbone interact. energy: -0.009 local terms energy: -67.406734 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -14.100 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: 446 Temperature: 1.000000 Total energy: -205.568369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.568369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.568369 (E_RNA) where: Base-Base interactions energy: -136.321 where: short stacking energy: -56.709 Base-Backbone interact. energy: -0.721 local terms energy: -68.526829 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -2.317 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -202.759864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.759864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.759864 (E_RNA) where: Base-Base interactions energy: -126.772 where: short stacking energy: -63.547 Base-Backbone interact. energy: -0.060 local terms energy: -75.927424 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -201.192162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.192162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.192162 (E_RNA) where: Base-Base interactions energy: -131.531 where: short stacking energy: -54.700 Base-Backbone interact. energy: -0.613 local terms energy: -69.048486 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -162.529229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.529229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.529229 (E_RNA) where: Base-Base interactions energy: -102.213 where: short stacking energy: -40.811 Base-Backbone interact. energy: -0.301 local terms energy: -60.014511 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -11.511 flat angles P-C4'-P energy: -8.887 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: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -177.739344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.739344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.739344 (E_RNA) where: Base-Base interactions energy: -116.030 where: short stacking energy: -49.259 Base-Backbone interact. energy: 0.336 local terms energy: -62.045512 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -9.119 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: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -152.250544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.250544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.250544 (E_RNA) where: Base-Base interactions energy: -95.355 where: short stacking energy: -40.895 Base-Backbone interact. energy: -0.547 local terms energy: -56.348205 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -10.845 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -93.147956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.147956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.147956 (E_RNA) where: Base-Base interactions energy: -33.409 where: short stacking energy: -33.326 Base-Backbone interact. energy: -0.082 local terms energy: -59.656546 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -3.909 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: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -93.660001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.660001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.660001 (E_RNA) where: Base-Base interactions energy: -38.124 where: short stacking energy: -18.613 Base-Backbone interact. energy: -0.173 local terms energy: -55.362222 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -12.054 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: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -219.580633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.580633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.580633 (E_RNA) where: Base-Base interactions energy: -139.090 where: short stacking energy: -69.833 Base-Backbone interact. energy: -0.277 local terms energy: -80.214207 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -12.297 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: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -212.574262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.574262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.574262 (E_RNA) where: Base-Base interactions energy: -142.519 where: short stacking energy: -58.989 Base-Backbone interact. energy: -0.217 local terms energy: -69.838610 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -12.705 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: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -215.611294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.611294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.611294 (E_RNA) where: Base-Base interactions energy: -151.101 where: short stacking energy: -61.314 Base-Backbone interact. energy: -0.060 local terms energy: -64.450171 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -3.380 tors. eta vs tors. theta energy: -16.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -204.371974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.371974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.371974 (E_RNA) where: Base-Base interactions energy: -133.802 where: short stacking energy: -59.758 Base-Backbone interact. energy: -0.632 local terms energy: -69.938299 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -16.788 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: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -205.068115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.068115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.068115 (E_RNA) where: Base-Base interactions energy: -133.627 where: short stacking energy: -61.554 Base-Backbone interact. energy: 1.314 local terms energy: -72.755142 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -14.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -180.091754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.091754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.091754 (E_RNA) where: Base-Base interactions energy: -121.706 where: short stacking energy: -55.556 Base-Backbone interact. energy: 0.952 local terms energy: -59.338625 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -12.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -141.552862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.552862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.552862 (E_RNA) where: Base-Base interactions energy: -79.290 where: short stacking energy: -39.316 Base-Backbone interact. energy: -0.015 local terms energy: -62.248101 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -8.582 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: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -145.235397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.235397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.235397 (E_RNA) where: Base-Base interactions energy: -88.855 where: short stacking energy: -39.223 Base-Backbone interact. energy: -0.373 local terms energy: -56.007618 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -89.848869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.848869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.848869 (E_RNA) where: Base-Base interactions energy: -42.823 where: short stacking energy: -23.954 Base-Backbone interact. energy: 0.137 local terms energy: -47.162333 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: 3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -85.349822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.349822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.349822 (E_RNA) where: Base-Base interactions energy: -32.429 where: short stacking energy: -19.939 Base-Backbone interact. energy: -0.166 local terms energy: -52.754704 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -3.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -225.840715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.840715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.840715 (E_RNA) where: Base-Base interactions energy: -143.487 where: short stacking energy: -62.367 Base-Backbone interact. energy: -0.003 local terms energy: -82.350681 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -221.260840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.260840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.260840 (E_RNA) where: Base-Base interactions energy: -140.375 where: short stacking energy: -75.250 Base-Backbone interact. energy: -0.007 local terms energy: -80.878540 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -20.911 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: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -214.745550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.745550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.745550 (E_RNA) where: Base-Base interactions energy: -140.229 where: short stacking energy: -60.799 Base-Backbone interact. energy: -0.265 local terms energy: -74.251428 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -4.690 tors. eta vs tors. theta energy: -18.201 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: 448 Temperature: 1.050000 Total energy: -194.104049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.104049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.104049 (E_RNA) where: Base-Base interactions energy: -125.567 where: short stacking energy: -52.440 Base-Backbone interact. energy: -0.014 local terms energy: -68.522678 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -14.242 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: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -214.090094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.090094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.090094 (E_RNA) where: Base-Base interactions energy: -142.128 where: short stacking energy: -70.097 Base-Backbone interact. energy: -0.159 local terms energy: -71.803192 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -181.234530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.234530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.234530 (E_RNA) where: Base-Base interactions energy: -123.244 where: short stacking energy: -53.229 Base-Backbone interact. energy: -0.070 local terms energy: -57.920220 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -13.145 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: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -164.364307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.364307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.364307 (E_RNA) where: Base-Base interactions energy: -97.703 where: short stacking energy: -42.522 Base-Backbone interact. energy: -0.938 local terms energy: -65.723755 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -119.880026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.880026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.880026 (E_RNA) where: Base-Base interactions energy: -65.057 where: short stacking energy: -34.755 Base-Backbone interact. energy: 1.491 local terms energy: -56.313976 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -87.689565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.689565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.689565 (E_RNA) where: Base-Base interactions energy: -36.071 where: short stacking energy: -32.994 Base-Backbone interact. energy: -0.273 local terms energy: -51.345345 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -3.306 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: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -90.635809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.635809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.635809 (E_RNA) where: Base-Base interactions energy: -50.761 where: short stacking energy: -28.095 Base-Backbone interact. energy: -0.198 local terms energy: -39.676803 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -6.224 flat angles C4'-P-C4' energy: -8.534 flat angles P-C4'-P energy: -8.714 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: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -217.697670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.697670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.697670 (E_RNA) where: Base-Base interactions energy: -148.497 where: short stacking energy: -65.416 Base-Backbone interact. energy: -0.105 local terms energy: -69.096100 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -9.617 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -216.349140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.349140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.349140 (E_RNA) where: Base-Base interactions energy: -145.986 where: short stacking energy: -64.280 Base-Backbone interact. energy: -0.100 local terms energy: -70.262614 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -4.394 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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -218.790331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.790331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.790331 (E_RNA) where: Base-Base interactions energy: -139.382 where: short stacking energy: -71.539 Base-Backbone interact. energy: -0.005 local terms energy: -79.402465 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -5.605 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: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -220.105801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.105801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.105801 (E_RNA) where: Base-Base interactions energy: -141.740 where: short stacking energy: -74.092 Base-Backbone interact. energy: -0.086 local terms energy: -78.280134 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -192.971138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.971138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.971138 (E_RNA) where: Base-Base interactions energy: -122.762 where: short stacking energy: -56.300 Base-Backbone interact. energy: -0.191 local terms energy: -70.018011 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -3.735 tors. eta vs tors. theta energy: -16.893 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: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -148.243363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.243363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.243363 (E_RNA) where: Base-Base interactions energy: -90.990 where: short stacking energy: -42.461 Base-Backbone interact. energy: 0.275 local terms energy: -57.528863 where: bonds (distance) C4'-P energy: -9.706 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -174.048938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.048938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.048938 (E_RNA) where: Base-Base interactions energy: -118.709 where: short stacking energy: -41.858 Base-Backbone interact. energy: -0.009 local terms energy: -55.331120 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -4.795 tors. eta vs tors. theta energy: -8.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -90.181483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.181483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.181483 (E_RNA) where: Base-Base interactions energy: -41.073 where: short stacking energy: -41.273 Base-Backbone interact. energy: 0.879 local terms energy: -49.987455 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -9.421 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -89.703364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.703364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.703364 (E_RNA) where: Base-Base interactions energy: -33.874 where: short stacking energy: -27.501 Base-Backbone interact. energy: -0.065 local terms energy: -55.764029 where: bonds (distance) C4'-P energy: -10.429 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -84.557254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.557254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.557254 (E_RNA) where: Base-Base interactions energy: -32.917 where: short stacking energy: -19.937 Base-Backbone interact. energy: -0.491 local terms energy: -51.149055 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: 4.150 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: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -214.246123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.246123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.246123 (E_RNA) where: Base-Base interactions energy: -136.786 where: short stacking energy: -64.276 Base-Backbone interact. energy: -0.028 local terms energy: -77.431738 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -203.245519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.245519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.245519 (E_RNA) where: Base-Base interactions energy: -132.102 where: short stacking energy: -58.534 Base-Backbone interact. energy: -0.592 local terms energy: -70.552153 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -17.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -220.188623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.188623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.188623 (E_RNA) where: Base-Base interactions energy: -134.124 where: short stacking energy: -68.266 Base-Backbone interact. energy: -0.517 local terms energy: -85.548176 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -12.692 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: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -204.434128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.434128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.434128 (E_RNA) where: Base-Base interactions energy: -132.391 where: short stacking energy: -57.524 Base-Backbone interact. energy: -0.004 local terms energy: -72.038377 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -16.451 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: 450 Temperature: 1.100000 Total energy: -189.519465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.519465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.519465 (E_RNA) where: Base-Base interactions energy: -119.257 where: short stacking energy: -58.988 Base-Backbone interact. energy: -0.708 local terms energy: -69.554555 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -162.672717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.672717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.672717 (E_RNA) where: Base-Base interactions energy: -107.323 where: short stacking energy: -39.424 Base-Backbone interact. energy: 0.752 local terms energy: -56.101989 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -4.658 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: 450 Temperature: 1.200000 Total energy: -190.560016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.560016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.560016 (E_RNA) where: Base-Base interactions energy: -120.585 where: short stacking energy: -53.087 Base-Backbone interact. energy: -2.031 local terms energy: -67.944067 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -83.971237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.971237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.971237 (E_RNA) where: Base-Base interactions energy: -37.609 where: short stacking energy: -37.609 Base-Backbone interact. energy: -0.204 local terms energy: -46.157903 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -9.591 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -5.315 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: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -87.732822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.732822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.732822 (E_RNA) where: Base-Base interactions energy: -40.523 where: short stacking energy: -40.523 Base-Backbone interact. energy: 0.053 local terms energy: -47.262911 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -6.602 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -91.569023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.569023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.569023 (E_RNA) where: Base-Base interactions energy: -33.789 where: short stacking energy: -33.695 Base-Backbone interact. energy: -0.054 local terms energy: -57.725560 where: bonds (distance) C4'-P energy: -10.131 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -216.854239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.854239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.854239 (E_RNA) where: Base-Base interactions energy: -144.052 where: short stacking energy: -55.469 Base-Backbone interact. energy: -0.072 local terms energy: -72.729842 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -217.977972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.977972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.977972 (E_RNA) where: Base-Base interactions energy: -134.769 where: short stacking energy: -69.722 Base-Backbone interact. energy: -0.757 local terms energy: -82.452564 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -198.727442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.727442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.727442 (E_RNA) where: Base-Base interactions energy: -132.620 where: short stacking energy: -51.375 Base-Backbone interact. energy: -0.496 local terms energy: -65.611691 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -3.348 tors. eta vs tors. theta energy: -13.930 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: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -205.697947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.697947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.697947 (E_RNA) where: Base-Base interactions energy: -140.642 where: short stacking energy: -60.752 Base-Backbone interact. energy: -0.119 local terms energy: -64.937322 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -3.854 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -185.931090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.931090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.931090 (E_RNA) where: Base-Base interactions energy: -111.024 where: short stacking energy: -55.936 Base-Backbone interact. energy: -0.291 local terms energy: -74.615598 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -16.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -193.496484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.496484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.496484 (E_RNA) where: Base-Base interactions energy: -132.841 where: short stacking energy: -50.772 Base-Backbone interact. energy: -0.967 local terms energy: -59.688039 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: 0.337 tors. eta vs tors. theta energy: -13.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -157.320280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.320280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.320280 (E_RNA) where: Base-Base interactions energy: -89.436 where: short stacking energy: -39.323 Base-Backbone interact. energy: -0.215 local terms energy: -67.668828 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -96.918491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.918491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.918491 (E_RNA) where: Base-Base interactions energy: -40.143 where: short stacking energy: -40.642 Base-Backbone interact. energy: 0.019 local terms energy: -56.795003 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -83.582725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.582725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.582725 (E_RNA) where: Base-Base interactions energy: -30.411 where: short stacking energy: -29.923 Base-Backbone interact. energy: -0.562 local terms energy: -52.609664 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -81.736029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.736029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.736029 (E_RNA) where: Base-Base interactions energy: -33.656 where: short stacking energy: -33.656 Base-Backbone interact. energy: -0.252 local terms energy: -47.828266 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -221.555583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.555583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.555583 (E_RNA) where: Base-Base interactions energy: -141.945 where: short stacking energy: -75.653 Base-Backbone interact. energy: -0.345 local terms energy: -79.265469 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -205.898547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.898547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.898547 (E_RNA) where: Base-Base interactions energy: -135.618 where: short stacking energy: -64.776 Base-Backbone interact. energy: -0.002 local terms energy: -70.278661 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -11.457 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -203.806705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.806705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.806705 (E_RNA) where: Base-Base interactions energy: -132.254 where: short stacking energy: -63.892 Base-Backbone interact. energy: -0.737 local terms energy: -70.815333 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -206.234605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.234605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.234605 (E_RNA) where: Base-Base interactions energy: -135.095 where: short stacking energy: -60.621 Base-Backbone interact. energy: -0.054 local terms energy: -71.084964 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -16.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -196.940036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.940036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.940036 (E_RNA) where: Base-Base interactions energy: -139.526 where: short stacking energy: -60.439 Base-Backbone interact. energy: -0.001 local terms energy: -57.413235 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -1.881 tors. eta vs tors. theta energy: -13.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -172.604594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.604594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.604594 (E_RNA) where: Base-Base interactions energy: -115.696 where: short stacking energy: -58.029 Base-Backbone interact. energy: 1.079 local terms energy: -57.988049 where: bonds (distance) C4'-P energy: -9.621 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -10.052 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -170.722732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.722732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.722732 (E_RNA) where: Base-Base interactions energy: -107.806 where: short stacking energy: -46.704 Base-Backbone interact. energy: -0.278 local terms energy: -62.638904 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -8.249 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -90.210649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.210649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.210649 (E_RNA) where: Base-Base interactions energy: -36.583 where: short stacking energy: -36.883 Base-Backbone interact. energy: -0.479 local terms energy: -53.148069 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -98.745541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.745541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.745541 (E_RNA) where: Base-Base interactions energy: -40.802 where: short stacking energy: -30.672 Base-Backbone interact. energy: -0.179 local terms energy: -57.764680 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: 1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -86.714342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.714342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.714342 (E_RNA) where: Base-Base interactions energy: -41.976 where: short stacking energy: -27.634 Base-Backbone interact. energy: -1.260 local terms energy: -43.477742 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -9.605 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -7.743 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: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -230.421801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.421801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.421801 (E_RNA) where: Base-Base interactions energy: -152.361 where: short stacking energy: -86.024 Base-Backbone interact. energy: -0.001 local terms energy: -78.059952 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -10.054 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -20.831 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: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -208.681091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.681091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.681091 (E_RNA) where: Base-Base interactions energy: -131.657 where: short stacking energy: -58.197 Base-Backbone interact. energy: -0.051 local terms energy: -76.972675 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -15.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -202.830089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.830089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.830089 (E_RNA) where: Base-Base interactions energy: -134.447 where: short stacking energy: -62.725 Base-Backbone interact. energy: -0.098 local terms energy: -68.285117 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -1.829 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: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -202.586216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.586216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.586216 (E_RNA) where: Base-Base interactions energy: -130.224 where: short stacking energy: -57.466 Base-Backbone interact. energy: -0.066 local terms energy: -72.296120 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -183.917975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.917975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.917975 (E_RNA) where: Base-Base interactions energy: -106.626 where: short stacking energy: -60.093 Base-Backbone interact. energy: -0.075 local terms energy: -77.217228 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -186.477301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.477301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.477301 (E_RNA) where: Base-Base interactions energy: -120.888 where: short stacking energy: -61.139 Base-Backbone interact. energy: -0.483 local terms energy: -65.106303 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -11.727 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -152.072645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.072645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.072645 (E_RNA) where: Base-Base interactions energy: -95.122 where: short stacking energy: -44.794 Base-Backbone interact. energy: -0.255 local terms energy: -56.695454 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -8.746 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -7.374 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: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -100.933035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.933035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.933035 (E_RNA) where: Base-Base interactions energy: -38.825 where: short stacking energy: -33.824 Base-Backbone interact. energy: -0.009 local terms energy: -62.098551 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -99.960527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.960527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.960527 (E_RNA) where: Base-Base interactions energy: -38.578 where: short stacking energy: -29.456 Base-Backbone interact. energy: -0.002 local terms energy: -61.379767 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -81.088710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.088710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.088710 (E_RNA) where: Base-Base interactions energy: -26.416 where: short stacking energy: -26.631 Base-Backbone interact. energy: -0.167 local terms energy: -54.505260 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -9.539 flat angles P-C4'-P energy: -8.721 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: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -221.011490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.011490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.011490 (E_RNA) where: Base-Base interactions energy: -142.224 where: short stacking energy: -70.336 Base-Backbone interact. energy: -0.008 local terms energy: -78.778599 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -8.696 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: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -208.979024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.979024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.979024 (E_RNA) where: Base-Base interactions energy: -132.414 where: short stacking energy: -60.994 Base-Backbone interact. energy: -0.900 local terms energy: -75.664898 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -206.736166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.736166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.736166 (E_RNA) where: Base-Base interactions energy: -130.575 where: short stacking energy: -65.055 Base-Backbone interact. energy: -0.102 local terms energy: -76.059070 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -197.819743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.819743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.819743 (E_RNA) where: Base-Base interactions energy: -131.236 where: short stacking energy: -51.926 Base-Backbone interact. energy: -0.019 local terms energy: -66.563961 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -205.695986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.695986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.695986 (E_RNA) where: Base-Base interactions energy: -124.771 where: short stacking energy: -56.907 Base-Backbone interact. energy: -0.001 local terms energy: -80.924771 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -18.206 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: 454 Temperature: 1.150000 Total energy: -185.172480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.172480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.172480 (E_RNA) where: Base-Base interactions energy: -109.816 where: short stacking energy: -49.957 Base-Backbone interact. energy: -0.062 local terms energy: -75.293673 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -18.515 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: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -145.675520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.675520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.675520 (E_RNA) where: Base-Base interactions energy: -83.424 where: short stacking energy: -38.254 Base-Backbone interact. energy: 0.039 local terms energy: -62.289911 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -9.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -133.340174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.340174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.340174 (E_RNA) where: Base-Base interactions energy: -89.779 where: short stacking energy: -39.349 Base-Backbone interact. energy: 0.176 local terms energy: -43.736861 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -6.804 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -92.419919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.419919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.419919 (E_RNA) where: Base-Base interactions energy: -47.182 where: short stacking energy: -37.949 Base-Backbone interact. energy: -0.004 local terms energy: -45.233621 where: bonds (distance) C4'-P energy: -3.468 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -78.115159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.115159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.115159 (E_RNA) where: Base-Base interactions energy: -26.003 where: short stacking energy: -19.684 Base-Backbone interact. energy: 4.223 local terms energy: -56.335357 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -216.737647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.737647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.737647 (E_RNA) where: Base-Base interactions energy: -138.364 where: short stacking energy: -70.052 Base-Backbone interact. energy: -0.034 local terms energy: -78.339570 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -216.260388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.260388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.260388 (E_RNA) where: Base-Base interactions energy: -137.042 where: short stacking energy: -70.786 Base-Backbone interact. energy: -0.293 local terms energy: -78.925694 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -17.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -215.852965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.852965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.852965 (E_RNA) where: Base-Base interactions energy: -137.167 where: short stacking energy: -61.727 Base-Backbone interact. energy: -1.010 local terms energy: -77.676561 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -205.828304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.828304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.828304 (E_RNA) where: Base-Base interactions energy: -128.881 where: short stacking energy: -56.519 Base-Backbone interact. energy: 1.784 local terms energy: -78.730864 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -190.954341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.954341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.954341 (E_RNA) where: Base-Base interactions energy: -123.201 where: short stacking energy: -52.228 Base-Backbone interact. energy: -0.003 local terms energy: -67.750806 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -180.824414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.824414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.824414 (E_RNA) where: Base-Base interactions energy: -118.496 where: short stacking energy: -48.317 Base-Backbone interact. energy: -0.113 local terms energy: -62.215470 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -10.593 flat angles P-C4'-P energy: -7.759 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: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -141.022998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.022998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.022998 (E_RNA) where: Base-Base interactions energy: -84.592 where: short stacking energy: -35.119 Base-Backbone interact. energy: -0.264 local terms energy: -56.166642 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -5.492 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: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -95.612700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.612700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.612700 (E_RNA) where: Base-Base interactions energy: -39.727 where: short stacking energy: -37.010 Base-Backbone interact. energy: -0.109 local terms energy: -55.776807 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -96.898712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.898712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.898712 (E_RNA) where: Base-Base interactions energy: -47.329 where: short stacking energy: -42.285 Base-Backbone interact. energy: -0.531 local terms energy: -49.039266 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -3.214 tors. eta vs tors. theta energy: -4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -81.952343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.952343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.952343 (E_RNA) where: Base-Base interactions energy: -30.275 where: short stacking energy: -14.368 Base-Backbone interact. energy: -0.266 local terms energy: -51.411881 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -224.146644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.146644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.146644 (E_RNA) where: Base-Base interactions energy: -144.470 where: short stacking energy: -76.937 Base-Backbone interact. energy: -0.003 local terms energy: -79.673532 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -12.357 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: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -204.313400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.313400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.313400 (E_RNA) where: Base-Base interactions energy: -129.773 where: short stacking energy: -52.376 Base-Backbone interact. energy: -0.005 local terms energy: -74.535946 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -199.443685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.443685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.443685 (E_RNA) where: Base-Base interactions energy: -124.603 where: short stacking energy: -55.331 Base-Backbone interact. energy: -0.444 local terms energy: -74.396931 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -200.189632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.189632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.189632 (E_RNA) where: Base-Base interactions energy: -125.801 where: short stacking energy: -58.593 Base-Backbone interact. energy: -0.092 local terms energy: -74.296619 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -188.413106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.413106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.413106 (E_RNA) where: Base-Base interactions energy: -113.424 where: short stacking energy: -53.194 Base-Backbone interact. energy: -0.286 local terms energy: -74.702903 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -15.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -197.568774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.568774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.568774 (E_RNA) where: Base-Base interactions energy: -134.764 where: short stacking energy: -58.338 Base-Backbone interact. energy: -0.644 local terms energy: -62.161180 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -3.320 tors. eta vs tors. theta energy: -13.030 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: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -101.532851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.532851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.532851 (E_RNA) where: Base-Base interactions energy: -45.066 where: short stacking energy: -45.066 Base-Backbone interact. energy: -0.571 local terms energy: -55.896378 where: bonds (distance) C4'-P energy: -10.631 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -10.466 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -10.931 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: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -161.685794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.685794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.685794 (E_RNA) where: Base-Base interactions energy: -98.248 where: short stacking energy: -52.990 Base-Backbone interact. energy: -0.074 local terms energy: -63.363271 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -106.505853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.505853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.505853 (E_RNA) where: Base-Base interactions energy: -48.023 where: short stacking energy: -23.223 Base-Backbone interact. energy: -0.319 local terms energy: -58.164490 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -92.360267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.360267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.360267 (E_RNA) where: Base-Base interactions energy: -36.329 where: short stacking energy: -34.127 Base-Backbone interact. energy: -0.052 local terms energy: -55.978996 where: bonds (distance) C4'-P energy: -11.190 bonds (distance) P-C4' energy: -11.002 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -10.643 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: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -221.601052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.601052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.601052 (E_RNA) where: Base-Base interactions energy: -141.141 where: short stacking energy: -71.555 Base-Backbone interact. energy: -0.004 local terms energy: -80.456523 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -204.999043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.999043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.999043 (E_RNA) where: Base-Base interactions energy: -124.275 where: short stacking energy: -59.760 Base-Backbone interact. energy: -0.188 local terms energy: -80.536123 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -14.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -215.458253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.458253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.458253 (E_RNA) where: Base-Base interactions energy: -145.815 where: short stacking energy: -63.994 Base-Backbone interact. energy: -0.010 local terms energy: -69.634194 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -204.017742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.017742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.017742 (E_RNA) where: Base-Base interactions energy: -134.679 where: short stacking energy: -63.396 Base-Backbone interact. energy: -0.001 local terms energy: -69.338315 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -10.778 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -187.586256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.586256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.586256 (E_RNA) where: Base-Base interactions energy: -113.950 where: short stacking energy: -57.627 Base-Backbone interact. energy: -0.025 local terms energy: -73.611331 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -17.938 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: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -183.090653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.090653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.090653 (E_RNA) where: Base-Base interactions energy: -120.763 where: short stacking energy: -54.239 Base-Backbone interact. energy: -0.592 local terms energy: -61.735136 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: -14.620 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: 457 Temperature: 1.200000 Total energy: -97.018145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.018145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.018145 (E_RNA) where: Base-Base interactions energy: -41.132 where: short stacking energy: -37.536 Base-Backbone interact. energy: -0.097 local terms energy: -55.789211 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -2.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -86.467129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.467129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.467129 (E_RNA) where: Base-Base interactions energy: -38.263 where: short stacking energy: -23.206 Base-Backbone interact. energy: -0.639 local terms energy: -47.565319 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -11.593 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -125.328861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.328861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.328861 (E_RNA) where: Base-Base interactions energy: -67.159 where: short stacking energy: -22.803 Base-Backbone interact. energy: -0.404 local terms energy: -57.765928 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -12.544 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: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -76.852856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.852856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.852856 (E_RNA) where: Base-Base interactions energy: -28.484 where: short stacking energy: -27.914 Base-Backbone interact. energy: -0.223 local terms energy: -48.145792 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -2.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -218.400911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.400911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.400911 (E_RNA) where: Base-Base interactions energy: -134.613 where: short stacking energy: -64.439 Base-Backbone interact. energy: -0.061 local terms energy: -83.727131 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -20.283 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: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -220.873580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.873580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.873580 (E_RNA) where: Base-Base interactions energy: -142.494 where: short stacking energy: -64.960 Base-Backbone interact. energy: -0.801 local terms energy: -77.578819 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -211.390648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.390648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.390648 (E_RNA) where: Base-Base interactions energy: -143.213 where: short stacking energy: -61.599 Base-Backbone interact. energy: -0.041 local terms energy: -68.136244 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -197.449500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.449500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.449500 (E_RNA) where: Base-Base interactions energy: -118.677 where: short stacking energy: -60.586 Base-Backbone interact. energy: -0.237 local terms energy: -78.535519 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -176.033490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.033490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.033490 (E_RNA) where: Base-Base interactions energy: -101.288 where: short stacking energy: -60.161 Base-Backbone interact. energy: -0.065 local terms energy: -74.680063 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -16.440 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: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -198.394766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.394766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.394766 (E_RNA) where: Base-Base interactions energy: -127.164 where: short stacking energy: -46.131 Base-Backbone interact. energy: -0.002 local terms energy: -71.229194 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -17.253 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: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -95.373553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.373553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.373553 (E_RNA) where: Base-Base interactions energy: -44.647 where: short stacking energy: -21.276 Base-Backbone interact. energy: -0.178 local terms energy: -50.548741 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -8.719 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: 2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -88.982986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.982986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.982986 (E_RNA) where: Base-Base interactions energy: -41.428 where: short stacking energy: -27.666 Base-Backbone interact. energy: 2.821 local terms energy: -50.376890 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -6.711 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: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -123.440090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.440090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.440090 (E_RNA) where: Base-Base interactions energy: -74.665 where: short stacking energy: -30.460 Base-Backbone interact. energy: -0.129 local terms energy: -48.646780 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -10.058 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: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -81.131394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.131394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.131394 (E_RNA) where: Base-Base interactions energy: -25.372 where: short stacking energy: -19.464 Base-Backbone interact. energy: 0.836 local terms energy: -56.595385 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -2.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -223.895468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.895468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.895468 (E_RNA) where: Base-Base interactions energy: -141.207 where: short stacking energy: -71.479 Base-Backbone interact. energy: -0.064 local terms energy: -82.624976 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -21.348 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: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -221.670820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.670820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.670820 (E_RNA) where: Base-Base interactions energy: -141.468 where: short stacking energy: -69.223 Base-Backbone interact. energy: -0.011 local terms energy: -80.191444 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -201.488289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.488289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.488289 (E_RNA) where: Base-Base interactions energy: -124.630 where: short stacking energy: -60.095 Base-Backbone interact. energy: -0.003 local terms energy: -76.856090 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -20.061 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: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -188.816080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.816080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.816080 (E_RNA) where: Base-Base interactions energy: -125.613 where: short stacking energy: -49.971 Base-Backbone interact. energy: -0.313 local terms energy: -62.890110 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -195.809613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.809613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.809613 (E_RNA) where: Base-Base interactions energy: -125.643 where: short stacking energy: -55.847 Base-Backbone interact. energy: -0.015 local terms energy: -70.152112 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -193.037972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.037972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.037972 (E_RNA) where: Base-Base interactions energy: -125.715 where: short stacking energy: -54.216 Base-Backbone interact. energy: 0.457 local terms energy: -67.780658 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -12.894 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: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -105.220475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.220475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.220475 (E_RNA) where: Base-Base interactions energy: -52.691 where: short stacking energy: -31.269 Base-Backbone interact. energy: -0.029 local terms energy: -52.500370 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -3.907 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: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -147.978670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.978670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.978670 (E_RNA) where: Base-Base interactions energy: -86.307 where: short stacking energy: -43.704 Base-Backbone interact. energy: -0.123 local terms energy: -61.548643 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -107.200178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.200178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.200178 (E_RNA) where: Base-Base interactions energy: -52.869 where: short stacking energy: -25.829 Base-Backbone interact. energy: -0.028 local terms energy: -54.303770 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -91.070065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.070065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.070065 (E_RNA) where: Base-Base interactions energy: -39.994 where: short stacking energy: -23.404 Base-Backbone interact. energy: -1.954 local terms energy: -49.122463 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -5.229 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -213.583062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.583062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.583062 (E_RNA) where: Base-Base interactions energy: -140.856 where: short stacking energy: -66.023 Base-Backbone interact. energy: -0.474 local terms energy: -72.252840 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -17.932 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: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -212.668267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.668267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.668267 (E_RNA) where: Base-Base interactions energy: -129.640 where: short stacking energy: -65.083 Base-Backbone interact. energy: -0.760 local terms energy: -82.268259 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -207.020251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.020251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.020251 (E_RNA) where: Base-Base interactions energy: -138.966 where: short stacking energy: -57.747 Base-Backbone interact. energy: -0.339 local terms energy: -67.715363 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -16.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -195.243449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.243449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.243449 (E_RNA) where: Base-Base interactions energy: -127.840 where: short stacking energy: -61.259 Base-Backbone interact. energy: 0.641 local terms energy: -68.043847 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -204.150650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.150650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.150650 (E_RNA) where: Base-Base interactions energy: -136.480 where: short stacking energy: -53.201 Base-Backbone interact. energy: -0.057 local terms energy: -67.613170 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -9.775 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -195.149450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.149450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.149450 (E_RNA) where: Base-Base interactions energy: -138.233 where: short stacking energy: -54.506 Base-Backbone interact. energy: -0.046 local terms energy: -56.869867 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -148.048495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.048495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.048495 (E_RNA) where: Base-Base interactions energy: -92.476 where: short stacking energy: -50.005 Base-Backbone interact. energy: -0.145 local terms energy: -55.427450 where: bonds (distance) C4'-P energy: -9.169 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -8.391 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -114.291837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.291837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.291837 (E_RNA) where: Base-Base interactions energy: -50.558 where: short stacking energy: -35.612 Base-Backbone interact. energy: -0.279 local terms energy: -63.455233 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -6.186 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: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -108.567067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.567067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.567067 (E_RNA) where: Base-Base interactions energy: -53.742 where: short stacking energy: -30.748 Base-Backbone interact. energy: 0.049 local terms energy: -54.874772 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -82.846502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.846502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.846502 (E_RNA) where: Base-Base interactions energy: -31.013 where: short stacking energy: -20.022 Base-Backbone interact. energy: -0.191 local terms energy: -51.641892 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: 1.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -216.846771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.846771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.846771 (E_RNA) where: Base-Base interactions energy: -143.742 where: short stacking energy: -71.332 Base-Backbone interact. energy: -0.003 local terms energy: -73.101545 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -19.268 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: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -205.729981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.729981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.729981 (E_RNA) where: Base-Base interactions energy: -129.799 where: short stacking energy: -55.983 Base-Backbone interact. energy: -0.018 local terms energy: -75.913282 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -11.966 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: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -211.989032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.989032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.989032 (E_RNA) where: Base-Base interactions energy: -132.836 where: short stacking energy: -64.255 Base-Backbone interact. energy: -0.703 local terms energy: -78.449800 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -198.366556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.366556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.366556 (E_RNA) where: Base-Base interactions energy: -119.424 where: short stacking energy: -55.875 Base-Backbone interact. energy: -0.001 local terms energy: -78.941712 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -197.758769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.758769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.758769 (E_RNA) where: Base-Base interactions energy: -129.663 where: short stacking energy: -56.382 Base-Backbone interact. energy: -0.011 local terms energy: -68.084768 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -5.321 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: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -190.358601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.358601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.358601 (E_RNA) where: Base-Base interactions energy: -126.849 where: short stacking energy: -53.365 Base-Backbone interact. energy: -0.057 local terms energy: -63.452992 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -138.768324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.768324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.768324 (E_RNA) where: Base-Base interactions energy: -83.190 where: short stacking energy: -39.134 Base-Backbone interact. energy: -0.331 local terms energy: -55.247383 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -109.292129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.292129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.292129 (E_RNA) where: Base-Base interactions energy: -55.713 where: short stacking energy: -47.300 Base-Backbone interact. energy: -0.143 local terms energy: -53.435516 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -0.683 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -121.053337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.053337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.053337 (E_RNA) where: Base-Base interactions energy: -70.952 where: short stacking energy: -35.402 Base-Backbone interact. energy: -0.036 local terms energy: -50.064984 where: bonds (distance) C4'-P energy: -6.524 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -84.685206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.685206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.685206 (E_RNA) where: Base-Base interactions energy: -38.002 where: short stacking energy: -27.470 Base-Backbone interact. energy: -0.086 local terms energy: -46.597413 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -9.533 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -213.863365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.863365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.863365 (E_RNA) where: Base-Base interactions energy: -129.855 where: short stacking energy: -68.119 Base-Backbone interact. energy: -0.001 local terms energy: -84.006670 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -222.594000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.594000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.594000 (E_RNA) where: Base-Base interactions energy: -141.995 where: short stacking energy: -69.049 Base-Backbone interact. energy: -0.195 local terms energy: -80.404871 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -204.874871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.874871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.874871 (E_RNA) where: Base-Base interactions energy: -137.235 where: short stacking energy: -53.330 Base-Backbone interact. energy: -0.445 local terms energy: -67.195091 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -8.219 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: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -212.950357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.950357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.950357 (E_RNA) where: Base-Base interactions energy: -134.453 where: short stacking energy: -70.955 Base-Backbone interact. energy: -0.046 local terms energy: -78.450707 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -11.471 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -14.727 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: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -206.071078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.071078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.071078 (E_RNA) where: Base-Base interactions energy: -146.158 where: short stacking energy: -62.152 Base-Backbone interact. energy: -0.004 local terms energy: -59.908685 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -4.900 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -190.016562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.016562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.016562 (E_RNA) where: Base-Base interactions energy: -118.442 where: short stacking energy: -60.189 Base-Backbone interact. energy: -0.001 local terms energy: -71.573144 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -20.014 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: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -136.397979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.397979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.397979 (E_RNA) where: Base-Base interactions energy: -81.101 where: short stacking energy: -29.813 Base-Backbone interact. energy: -0.092 local terms energy: -55.205474 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -11.055 flat angles P-C4'-P energy: -7.812 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: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -88.019456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.019456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.019456 (E_RNA) where: Base-Base interactions energy: -32.917 where: short stacking energy: -27.647 Base-Backbone interact. energy: -0.098 local terms energy: -55.004613 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -3.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -88.082423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.082423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.082423 (E_RNA) where: Base-Base interactions energy: -35.675 where: short stacking energy: -34.905 Base-Backbone interact. energy: -0.113 local terms energy: -52.294594 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -9.554 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -3.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -77.470898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.470898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.470898 (E_RNA) where: Base-Base interactions energy: -30.964 where: short stacking energy: -13.842 Base-Backbone interact. energy: 0.768 local terms energy: -47.274995 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: 0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -228.810713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.810713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.810713 (E_RNA) where: Base-Base interactions energy: -147.168 where: short stacking energy: -78.140 Base-Backbone interact. energy: -0.008 local terms energy: -81.634271 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -19.845 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: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -217.910600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.910600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.910600 (E_RNA) where: Base-Base interactions energy: -140.435 where: short stacking energy: -64.067 Base-Backbone interact. energy: -0.473 local terms energy: -77.002452 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -198.647211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.647211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.647211 (E_RNA) where: Base-Base interactions energy: -129.857 where: short stacking energy: -68.487 Base-Backbone interact. energy: -0.014 local terms energy: -68.777185 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -210.882438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.882438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.882438 (E_RNA) where: Base-Base interactions energy: -143.575 where: short stacking energy: -60.941 Base-Backbone interact. energy: -0.012 local terms energy: -67.295090 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -191.769833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.769833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.769833 (E_RNA) where: Base-Base interactions energy: -123.696 where: short stacking energy: -53.599 Base-Backbone interact. energy: -0.058 local terms energy: -68.015760 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -13.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -185.060376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.060376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.060376 (E_RNA) where: Base-Base interactions energy: -123.314 where: short stacking energy: -55.715 Base-Backbone interact. energy: -0.423 local terms energy: -61.324028 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -13.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -167.214889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.214889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.214889 (E_RNA) where: Base-Base interactions energy: -102.456 where: short stacking energy: -47.402 Base-Backbone interact. energy: -0.322 local terms energy: -64.436670 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -106.681469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.681469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.681469 (E_RNA) where: Base-Base interactions energy: -48.800 where: short stacking energy: -39.305 Base-Backbone interact. energy: -0.209 local terms energy: -57.672806 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -88.652980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.652980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.652980 (E_RNA) where: Base-Base interactions energy: -33.147 where: short stacking energy: -33.147 Base-Backbone interact. energy: -0.128 local terms energy: -55.377926 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -10.939 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -87.391750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.391750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.391750 (E_RNA) where: Base-Base interactions energy: -38.901 where: short stacking energy: -18.647 Base-Backbone interact. energy: -0.288 local terms energy: -48.203219 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: 1.018 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: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -223.798398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.798398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.798398 (E_RNA) where: Base-Base interactions energy: -144.764 where: short stacking energy: -75.248 Base-Backbone interact. energy: -0.001 local terms energy: -79.033075 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -217.138866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.138866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.138866 (E_RNA) where: Base-Base interactions energy: -152.908 where: short stacking energy: -70.104 Base-Backbone interact. energy: -0.009 local terms energy: -64.221254 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -17.727 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: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -195.168501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.168501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.168501 (E_RNA) where: Base-Base interactions energy: -135.289 where: short stacking energy: -47.628 Base-Backbone interact. energy: -0.796 local terms energy: -59.083915 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -14.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -210.218040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.218040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.218040 (E_RNA) where: Base-Base interactions energy: -142.270 where: short stacking energy: -57.912 Base-Backbone interact. energy: -0.535 local terms energy: -67.413672 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -9.254 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: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -193.216700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.216700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.216700 (E_RNA) where: Base-Base interactions energy: -123.596 where: short stacking energy: -60.480 Base-Backbone interact. energy: -0.011 local terms energy: -69.608826 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -187.712606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.712606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.712606 (E_RNA) where: Base-Base interactions energy: -120.493 where: short stacking energy: -47.125 Base-Backbone interact. energy: -0.001 local terms energy: -67.218123 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -12.895 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: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -159.879404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.879404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.879404 (E_RNA) where: Base-Base interactions energy: -91.258 where: short stacking energy: -40.999 Base-Backbone interact. energy: -0.094 local terms energy: -68.526719 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -94.769266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.769266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.769266 (E_RNA) where: Base-Base interactions energy: -38.322 where: short stacking energy: -38.322 Base-Backbone interact. energy: 0.058 local terms energy: -56.505173 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -11.838 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -11.279 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: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -80.871476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.871476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.871476 (E_RNA) where: Base-Base interactions energy: -36.773 where: short stacking energy: -29.456 Base-Backbone interact. energy: -0.596 local terms energy: -43.501702 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -9.729 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -9.414 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: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -82.183949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.183949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.183949 (E_RNA) where: Base-Base interactions energy: -22.881 where: short stacking energy: -21.380 Base-Backbone interact. energy: 0.340 local terms energy: -59.642911 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -10.792 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: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -225.659345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.659345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.659345 (E_RNA) where: Base-Base interactions energy: -145.957 where: short stacking energy: -76.705 Base-Backbone interact. energy: -0.023 local terms energy: -79.678762 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -223.436531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.436531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.436531 (E_RNA) where: Base-Base interactions energy: -151.683 where: short stacking energy: -66.580 Base-Backbone interact. energy: -0.004 local terms energy: -71.750381 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -201.026227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.026227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.026227 (E_RNA) where: Base-Base interactions energy: -128.681 where: short stacking energy: -55.293 Base-Backbone interact. energy: -0.121 local terms energy: -72.224105 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -14.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -200.076502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.076502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.076502 (E_RNA) where: Base-Base interactions energy: -132.947 where: short stacking energy: -65.897 Base-Backbone interact. energy: -0.066 local terms energy: -67.063001 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -8.586 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -205.109046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.109046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.109046 (E_RNA) where: Base-Base interactions energy: -136.366 where: short stacking energy: -58.621 Base-Backbone interact. energy: -0.039 local terms energy: -68.703125 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -17.009 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: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -185.570730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.570730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.570730 (E_RNA) where: Base-Base interactions energy: -116.296 where: short stacking energy: -54.440 Base-Backbone interact. energy: -0.014 local terms energy: -69.261310 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -14.295 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: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -170.812624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.812624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.812624 (E_RNA) where: Base-Base interactions energy: -113.288 where: short stacking energy: -49.933 Base-Backbone interact. energy: -0.144 local terms energy: -57.380746 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -11.202 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: 465 Temperature: 1.250000 Total energy: -93.011877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.011877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.011877 (E_RNA) where: Base-Base interactions energy: -32.790 where: short stacking energy: -29.020 Base-Backbone interact. energy: -0.026 local terms energy: -60.196354 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -91.214627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.214627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.214627 (E_RNA) where: Base-Base interactions energy: -32.428 where: short stacking energy: -31.444 Base-Backbone interact. energy: 0.999 local terms energy: -59.785942 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -11.545 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: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -84.384648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.384648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.384648 (E_RNA) where: Base-Base interactions energy: -43.435 where: short stacking energy: -29.981 Base-Backbone interact. energy: -0.094 local terms energy: -40.855193 where: bonds (distance) C4'-P energy: -9.199 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -5.122 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -2.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -217.604991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.604991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.604991 (E_RNA) where: Base-Base interactions energy: -139.212 where: short stacking energy: -60.527 Base-Backbone interact. energy: -0.042 local terms energy: -78.351004 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -18.736 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: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -222.548342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.548342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.548342 (E_RNA) where: Base-Base interactions energy: -143.678 where: short stacking energy: -71.955 Base-Backbone interact. energy: -0.002 local terms energy: -78.868298 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -16.329 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: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -215.037751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.037751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.037751 (E_RNA) where: Base-Base interactions energy: -142.907 where: short stacking energy: -66.232 Base-Backbone interact. energy: -0.238 local terms energy: -71.892550 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -196.706836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.706836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.706836 (E_RNA) where: Base-Base interactions energy: -123.968 where: short stacking energy: -60.137 Base-Backbone interact. energy: -0.112 local terms energy: -72.627089 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -10.431 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: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -186.136366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.136366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.136366 (E_RNA) where: Base-Base interactions energy: -120.433 where: short stacking energy: -53.162 Base-Backbone interact. energy: -0.002 local terms energy: -65.701419 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -7.272 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: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -189.768930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.768930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.768930 (E_RNA) where: Base-Base interactions energy: -126.403 where: short stacking energy: -48.534 Base-Backbone interact. energy: -0.016 local terms energy: -63.350533 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -103.269765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.269765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.269765 (E_RNA) where: Base-Base interactions energy: -39.888 where: short stacking energy: -24.707 Base-Backbone interact. energy: 0.806 local terms energy: -64.188114 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -152.252624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.252624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.252624 (E_RNA) where: Base-Base interactions energy: -105.794 where: short stacking energy: -51.451 Base-Backbone interact. energy: -0.026 local terms energy: -46.432533 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -7.778 flat angles P-C4'-P energy: -3.201 tors. eta vs tors. theta energy: -9.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -92.051731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.051731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.051731 (E_RNA) where: Base-Base interactions energy: -48.726 where: short stacking energy: -32.561 Base-Backbone interact. energy: -0.257 local terms energy: -43.067911 where: bonds (distance) C4'-P energy: -7.025 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -8.645 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: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -81.810268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.810268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.810268 (E_RNA) where: Base-Base interactions energy: -25.107 where: short stacking energy: -17.783 Base-Backbone interact. energy: -0.566 local terms energy: -56.136684 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: 0.795 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: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -206.374204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.374204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.374204 (E_RNA) where: Base-Base interactions energy: -138.247 where: short stacking energy: -57.201 Base-Backbone interact. energy: -0.145 local terms energy: -67.982018 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -221.155833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.155833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.155833 (E_RNA) where: Base-Base interactions energy: -141.745 where: short stacking energy: -69.246 Base-Backbone interact. energy: -0.003 local terms energy: -79.408591 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -16.515 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: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -214.541995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.541995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.541995 (E_RNA) where: Base-Base interactions energy: -139.811 where: short stacking energy: -61.677 Base-Backbone interact. energy: -0.018 local terms energy: -74.713282 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -194.932809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.932809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.932809 (E_RNA) where: Base-Base interactions energy: -126.769 where: short stacking energy: -51.993 Base-Backbone interact. energy: -0.024 local terms energy: -68.140308 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -16.029 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: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -194.167474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.167474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.167474 (E_RNA) where: Base-Base interactions energy: -117.823 where: short stacking energy: -59.800 Base-Backbone interact. energy: -0.440 local terms energy: -75.905095 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -17.569 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: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -185.671934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.671934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.671934 (E_RNA) where: Base-Base interactions energy: -121.338 where: short stacking energy: -55.859 Base-Backbone interact. energy: 0.488 local terms energy: -64.822409 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -11.093 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -13.930 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: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -104.040730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.040730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.040730 (E_RNA) where: Base-Base interactions energy: -51.177 where: short stacking energy: -51.055 Base-Backbone interact. energy: -0.003 local terms energy: -52.860319 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -10.615 flat angles P-C4'-P energy: -8.143 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: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -173.388290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.388290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.388290 (E_RNA) where: Base-Base interactions energy: -98.140 where: short stacking energy: -53.440 Base-Backbone interact. energy: -0.406 local terms energy: -74.841993 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -15.419 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: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -100.333670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.333670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.333670 (E_RNA) where: Base-Base interactions energy: -56.162 where: short stacking energy: -29.773 Base-Backbone interact. energy: -0.921 local terms energy: -43.250877 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -6.205 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -79.464337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.464337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.464337 (E_RNA) where: Base-Base interactions energy: -27.195 where: short stacking energy: -27.195 Base-Backbone interact. energy: -0.105 local terms energy: -52.164630 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -8.233 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: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -226.305248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.305248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.305248 (E_RNA) where: Base-Base interactions energy: -147.221 where: short stacking energy: -78.188 Base-Backbone interact. energy: -0.001 local terms energy: -79.083179 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -212.076357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.076357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.076357 (E_RNA) where: Base-Base interactions energy: -136.527 where: short stacking energy: -60.807 Base-Backbone interact. energy: -0.026 local terms energy: -75.523107 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -206.542375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.542375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.542375 (E_RNA) where: Base-Base interactions energy: -125.249 where: short stacking energy: -57.688 Base-Backbone interact. energy: -0.010 local terms energy: -81.283769 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -20.670 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: 468 Temperature: 1.050000 Total energy: -211.898459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.898459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.898459 (E_RNA) where: Base-Base interactions energy: -145.785 where: short stacking energy: -59.349 Base-Backbone interact. energy: -0.023 local terms energy: -66.090093 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -16.285 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: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -197.464326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.464326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.464326 (E_RNA) where: Base-Base interactions energy: -126.779 where: short stacking energy: -55.122 Base-Backbone interact. energy: 0.146 local terms energy: -70.831404 where: bonds (distance) C4'-P energy: -10.677 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -9.805 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: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -194.079869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.079869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.079869 (E_RNA) where: Base-Base interactions energy: -118.390 where: short stacking energy: -57.290 Base-Backbone interact. energy: -0.034 local terms energy: -75.655359 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -161.543288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.543288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.543288 (E_RNA) where: Base-Base interactions energy: -105.696 where: short stacking energy: -45.739 Base-Backbone interact. energy: -0.227 local terms energy: -55.619741 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -6.626 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: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -99.342531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.342531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.342531 (E_RNA) where: Base-Base interactions energy: -36.175 where: short stacking energy: -36.175 Base-Backbone interact. energy: -0.029 local terms energy: -63.138289 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -8.719 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -11.867 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: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -83.176905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.176905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.176905 (E_RNA) where: Base-Base interactions energy: -38.951 where: short stacking energy: -22.440 Base-Backbone interact. energy: -0.162 local terms energy: -44.064411 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: 2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -87.136956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.136956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.136956 (E_RNA) where: Base-Base interactions energy: -32.795 where: short stacking energy: -31.672 Base-Backbone interact. energy: 0.214 local terms energy: -54.556182 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -9.477 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -226.732887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.732887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.732887 (E_RNA) where: Base-Base interactions energy: -140.499 where: short stacking energy: -73.960 Base-Backbone interact. energy: -0.464 local terms energy: -85.770026 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -24.049 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: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -224.199780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.199780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.199780 (E_RNA) where: Base-Base interactions energy: -153.170 where: short stacking energy: -65.279 Base-Backbone interact. energy: -0.040 local terms energy: -70.989648 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -7.869 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: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -206.530187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.530187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.530187 (E_RNA) where: Base-Base interactions energy: -146.996 where: short stacking energy: -63.310 Base-Backbone interact. energy: -0.008 local terms energy: -59.526065 where: bonds (distance) C4'-P energy: -8.886 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -17.344 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: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -203.919830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.919830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.919830 (E_RNA) where: Base-Base interactions energy: -143.102 where: short stacking energy: -65.737 Base-Backbone interact. energy: -0.087 local terms energy: -60.731570 where: bonds (distance) C4'-P energy: -3.246 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -190.300461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.300461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.300461 (E_RNA) where: Base-Base interactions energy: -135.122 where: short stacking energy: -58.108 Base-Backbone interact. energy: -0.002 local terms energy: -55.176615 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: 2.507 tors. eta vs tors. theta energy: -17.611 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: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -196.185360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.185360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.185360 (E_RNA) where: Base-Base interactions energy: -129.042 where: short stacking energy: -61.385 Base-Backbone interact. energy: -0.001 local terms energy: -67.142505 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -174.069620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.069620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.069620 (E_RNA) where: Base-Base interactions energy: -103.233 where: short stacking energy: -54.076 Base-Backbone interact. energy: -0.013 local terms energy: -70.822870 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -16.028 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: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -98.598465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.598465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.598465 (E_RNA) where: Base-Base interactions energy: -46.295 where: short stacking energy: -40.801 Base-Backbone interact. energy: -2.249 local terms energy: -50.054550 where: bonds (distance) C4'-P energy: -9.472 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -103.944768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.944768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.944768 (E_RNA) where: Base-Base interactions energy: -47.015 where: short stacking energy: -33.349 Base-Backbone interact. energy: -0.250 local terms energy: -56.679828 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -79.621087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.621087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.621087 (E_RNA) where: Base-Base interactions energy: -30.188 where: short stacking energy: -30.188 Base-Backbone interact. energy: -0.104 local terms energy: -49.329069 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -5.343 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: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -226.585080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.585080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.585080 (E_RNA) where: Base-Base interactions energy: -144.894 where: short stacking energy: -74.743 Base-Backbone interact. energy: -0.097 local terms energy: -81.594431 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -219.123384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.123384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.123384 (E_RNA) where: Base-Base interactions energy: -150.100 where: short stacking energy: -64.262 Base-Backbone interact. energy: -0.007 local terms energy: -69.016535 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -7.950 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: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -209.515295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.515295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.515295 (E_RNA) where: Base-Base interactions energy: -132.941 where: short stacking energy: -58.005 Base-Backbone interact. energy: -0.006 local terms energy: -76.568777 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -17.805 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: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -217.920865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.920865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.920865 (E_RNA) where: Base-Base interactions energy: -154.231 where: short stacking energy: -69.380 Base-Backbone interact. energy: -0.266 local terms energy: -63.423856 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -16.879 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: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -204.703500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.703500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.703500 (E_RNA) where: Base-Base interactions energy: -130.148 where: short stacking energy: -58.110 Base-Backbone interact. energy: 0.287 local terms energy: -74.842005 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -16.870 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: 470 Temperature: 1.150000 Total energy: -194.197690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.197690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.197690 (E_RNA) where: Base-Base interactions energy: -125.372 where: short stacking energy: -47.392 Base-Backbone interact. energy: -0.099 local terms energy: -68.726593 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -17.192 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: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -187.686396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.686396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.686396 (E_RNA) where: Base-Base interactions energy: -134.819 where: short stacking energy: -57.352 Base-Backbone interact. energy: -0.081 local terms energy: -52.786478 where: bonds (distance) C4'-P energy: -10.155 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -3.516 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -88.232203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.232203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.232203 (E_RNA) where: Base-Base interactions energy: -38.206 where: short stacking energy: -38.206 Base-Backbone interact. energy: -0.087 local terms energy: -49.939939 where: bonds (distance) C4'-P energy: -9.431 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -8.052 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: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -87.436959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.436959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.436959 (E_RNA) where: Base-Base interactions energy: -33.522 where: short stacking energy: -33.522 Base-Backbone interact. energy: -0.148 local terms energy: -53.767157 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -89.124613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.124613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.124613 (E_RNA) where: Base-Base interactions energy: -35.183 where: short stacking energy: -28.513 Base-Backbone interact. energy: -0.042 local terms energy: -53.898949 where: bonds (distance) C4'-P energy: -10.702 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -214.684295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.684295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.684295 (E_RNA) where: Base-Base interactions energy: -139.271 where: short stacking energy: -70.059 Base-Backbone interact. energy: -0.289 local terms energy: -75.124636 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -227.543764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.543764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.543764 (E_RNA) where: Base-Base interactions energy: -150.078 where: short stacking energy: -64.726 Base-Backbone interact. energy: -0.015 local terms energy: -77.450590 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -207.610420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.610420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.610420 (E_RNA) where: Base-Base interactions energy: -143.177 where: short stacking energy: -59.171 Base-Backbone interact. energy: -0.087 local terms energy: -64.346678 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -214.586396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.586396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.586396 (E_RNA) where: Base-Base interactions energy: -145.848 where: short stacking energy: -53.129 Base-Backbone interact. energy: -0.398 local terms energy: -68.339909 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -203.610413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.610413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.610413 (E_RNA) where: Base-Base interactions energy: -138.833 where: short stacking energy: -72.212 Base-Backbone interact. energy: -0.001 local terms energy: -64.776496 where: bonds (distance) C4'-P energy: -9.792 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -18.195 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: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -177.048020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.048020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.048020 (E_RNA) where: Base-Base interactions energy: -118.616 where: short stacking energy: -50.039 Base-Backbone interact. energy: -0.003 local terms energy: -58.429531 where: bonds (distance) C4'-P energy: -8.985 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -187.069268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.069268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.069268 (E_RNA) where: Base-Base interactions energy: -115.104 where: short stacking energy: -50.494 Base-Backbone interact. energy: -0.007 local terms energy: -71.958431 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -90.913418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.913418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.913418 (E_RNA) where: Base-Base interactions energy: -38.017 where: short stacking energy: -38.017 Base-Backbone interact. energy: -0.163 local terms energy: -52.734035 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -88.466244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.466244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.466244 (E_RNA) where: Base-Base interactions energy: -32.707 where: short stacking energy: -31.567 Base-Backbone interact. energy: 0.792 local terms energy: -56.551672 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -7.670 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: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -83.261488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.261488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.261488 (E_RNA) where: Base-Base interactions energy: -33.938 where: short stacking energy: -27.744 Base-Backbone interact. energy: -0.059 local terms energy: -49.264384 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -4.116 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -5.412 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: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -216.420628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.420628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.420628 (E_RNA) where: Base-Base interactions energy: -147.058 where: short stacking energy: -62.057 Base-Backbone interact. energy: 1.785 local terms energy: -71.147964 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -17.927 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: 472 Temperature: 0.950000 Total energy: -212.143231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.143231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.143231 (E_RNA) where: Base-Base interactions energy: -131.560 where: short stacking energy: -61.098 Base-Backbone interact. energy: -0.134 local terms energy: -80.449298 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -19.667 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: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -195.322548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.322548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.322548 (E_RNA) where: Base-Base interactions energy: -127.094 where: short stacking energy: -57.885 Base-Backbone interact. energy: -0.045 local terms energy: -68.182947 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -17.465 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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -197.663441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.663441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.663441 (E_RNA) where: Base-Base interactions energy: -125.422 where: short stacking energy: -55.116 Base-Backbone interact. energy: -0.262 local terms energy: -71.979459 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -7.992 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: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -200.743613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.743613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.743613 (E_RNA) where: Base-Base interactions energy: -124.924 where: short stacking energy: -55.183 Base-Backbone interact. energy: -0.185 local terms energy: -75.634572 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -157.793816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.793816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.793816 (E_RNA) where: Base-Base interactions energy: -102.933 where: short stacking energy: -44.335 Base-Backbone interact. energy: -0.114 local terms energy: -54.746865 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -11.378 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -6.774 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: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -174.354524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.354524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.354524 (E_RNA) where: Base-Base interactions energy: -113.851 where: short stacking energy: -55.754 Base-Backbone interact. energy: -0.035 local terms energy: -60.468750 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -9.963 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -8.506 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: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -89.936840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.936840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.936840 (E_RNA) where: Base-Base interactions energy: -30.887 where: short stacking energy: -24.601 Base-Backbone interact. energy: 1.412 local terms energy: -60.461913 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -8.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -83.007410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.007410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.007410 (E_RNA) where: Base-Base interactions energy: -43.991 where: short stacking energy: -37.464 Base-Backbone interact. energy: 1.975 local terms energy: -40.991497 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -5.020 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -87.495247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.495247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.495247 (E_RNA) where: Base-Base interactions energy: -39.033 where: short stacking energy: -26.123 Base-Backbone interact. energy: 0.024 local terms energy: -48.485893 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -8.003 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -217.368575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.368575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.368575 (E_RNA) where: Base-Base interactions energy: -149.558 where: short stacking energy: -63.394 Base-Backbone interact. energy: -0.029 local terms energy: -67.781595 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -14.980 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: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -210.027510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.027510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.027510 (E_RNA) where: Base-Base interactions energy: -135.922 where: short stacking energy: -59.499 Base-Backbone interact. energy: -0.318 local terms energy: -73.787324 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -16.031 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: 473 Temperature: 1.000000 Total energy: -207.602285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.602285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.602285 (E_RNA) where: Base-Base interactions energy: -138.358 where: short stacking energy: -64.921 Base-Backbone interact. energy: -0.023 local terms energy: -69.221033 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -14.299 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: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -198.217406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.217406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.217406 (E_RNA) where: Base-Base interactions energy: -124.384 where: short stacking energy: -61.839 Base-Backbone interact. energy: -0.000 local terms energy: -73.832901 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -192.104478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.104478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.104478 (E_RNA) where: Base-Base interactions energy: -124.212 where: short stacking energy: -63.451 Base-Backbone interact. energy: -0.398 local terms energy: -67.494920 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -8.163 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -160.675517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.675517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.675517 (E_RNA) where: Base-Base interactions energy: -99.990 where: short stacking energy: -57.246 Base-Backbone interact. energy: 0.198 local terms energy: -60.883464 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -10.879 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -161.737765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.737765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.737765 (E_RNA) where: Base-Base interactions energy: -105.196 where: short stacking energy: -40.218 Base-Backbone interact. energy: -0.083 local terms energy: -56.459101 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -11.613 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: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -94.489344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.489344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.489344 (E_RNA) where: Base-Base interactions energy: -35.856 where: short stacking energy: -35.321 Base-Backbone interact. energy: -0.003 local terms energy: -58.630612 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -91.823888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.823888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.823888 (E_RNA) where: Base-Base interactions energy: -36.253 where: short stacking energy: -34.797 Base-Backbone interact. energy: 0.009 local terms energy: -55.580513 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -90.672904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.672904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.672904 (E_RNA) where: Base-Base interactions energy: -41.205 where: short stacking energy: -35.765 Base-Backbone interact. energy: 0.413 local terms energy: -49.880628 where: bonds (distance) C4'-P energy: -7.059 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -8.890 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: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -233.940844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.940844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.940844 (E_RNA) where: Base-Base interactions energy: -156.619 where: short stacking energy: -71.331 Base-Backbone interact. energy: -0.272 local terms energy: -77.049917 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -214.169213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.169213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.169213 (E_RNA) where: Base-Base interactions energy: -138.223 where: short stacking energy: -65.415 Base-Backbone interact. energy: -0.001 local terms energy: -75.944727 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -208.124598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.124598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.124598 (E_RNA) where: Base-Base interactions energy: -140.586 where: short stacking energy: -65.272 Base-Backbone interact. energy: -0.004 local terms energy: -67.534346 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -16.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -197.362937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.362937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.362937 (E_RNA) where: Base-Base interactions energy: -126.696 where: short stacking energy: -52.712 Base-Backbone interact. energy: -0.086 local terms energy: -70.581032 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -190.311118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.311118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.311118 (E_RNA) where: Base-Base interactions energy: -113.800 where: short stacking energy: -56.092 Base-Backbone interact. energy: 0.059 local terms energy: -76.570304 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -13.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -183.302732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.302732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.302732 (E_RNA) where: Base-Base interactions energy: -124.895 where: short stacking energy: -44.729 Base-Backbone interact. energy: -1.280 local terms energy: -57.127529 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -161.431131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.431131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.431131 (E_RNA) where: Base-Base interactions energy: -97.090 where: short stacking energy: -55.653 Base-Backbone interact. energy: -0.040 local terms energy: -64.301664 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -10.364 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -85.028287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.028287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.028287 (E_RNA) where: Base-Base interactions energy: -33.412 where: short stacking energy: -25.351 Base-Backbone interact. energy: -0.060 local terms energy: -51.556338 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -6.908 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -81.227790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.227790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.227790 (E_RNA) where: Base-Base interactions energy: -34.251 where: short stacking energy: -26.997 Base-Backbone interact. energy: -0.318 local terms energy: -46.659412 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -10.544 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -2.503 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: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -83.650264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.650264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.650264 (E_RNA) where: Base-Base interactions energy: -35.172 where: short stacking energy: -28.872 Base-Backbone interact. energy: -0.225 local terms energy: -48.253129 where: bonds (distance) C4'-P energy: -9.741 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -222.355593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.355593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.355593 (E_RNA) where: Base-Base interactions energy: -145.666 where: short stacking energy: -65.662 Base-Backbone interact. energy: -0.008 local terms energy: -76.681331 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -212.970067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.970067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.970067 (E_RNA) where: Base-Base interactions energy: -135.947 where: short stacking energy: -60.145 Base-Backbone interact. energy: -0.311 local terms energy: -76.711389 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -205.066465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.066465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.066465 (E_RNA) where: Base-Base interactions energy: -140.190 where: short stacking energy: -56.058 Base-Backbone interact. energy: -0.099 local terms energy: -64.777430 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -14.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -208.444385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.444385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.444385 (E_RNA) where: Base-Base interactions energy: -136.033 where: short stacking energy: -67.699 Base-Backbone interact. energy: -0.001 local terms energy: -72.410615 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -198.085289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.085289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.085289 (E_RNA) where: Base-Base interactions energy: -131.022 where: short stacking energy: -64.467 Base-Backbone interact. energy: -0.088 local terms energy: -66.975455 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -172.770449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.770449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.770449 (E_RNA) where: Base-Base interactions energy: -107.767 where: short stacking energy: -52.244 Base-Backbone interact. energy: -0.431 local terms energy: -64.573181 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -140.053450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.053450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.053450 (E_RNA) where: Base-Base interactions energy: -83.021 where: short stacking energy: -41.686 Base-Backbone interact. energy: 2.204 local terms energy: -59.236376 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -10.704 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -6.850 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: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -100.601335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.601335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.601335 (E_RNA) where: Base-Base interactions energy: -53.054 where: short stacking energy: -47.368 Base-Backbone interact. energy: -0.159 local terms energy: -47.388646 where: bonds (distance) C4'-P energy: -7.449 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -9.485 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -7.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -87.912406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.912406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.912406 (E_RNA) where: Base-Base interactions energy: -39.265 where: short stacking energy: -30.828 Base-Backbone interact. energy: -0.144 local terms energy: -48.503770 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -10.219 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -71.306161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.306161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.306161 (E_RNA) where: Base-Base interactions energy: -23.967 where: short stacking energy: -23.967 Base-Backbone interact. energy: -0.237 local terms energy: -47.102586 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -11.654 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -219.118482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.118482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.118482 (E_RNA) where: Base-Base interactions energy: -144.897 where: short stacking energy: -63.797 Base-Backbone interact. energy: 0.817 local terms energy: -75.037996 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -200.720628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.720628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.720628 (E_RNA) where: Base-Base interactions energy: -125.338 where: short stacking energy: -56.664 Base-Backbone interact. energy: -0.280 local terms energy: -75.102530 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -14.883 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: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -206.634308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.634308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.634308 (E_RNA) where: Base-Base interactions energy: -129.416 where: short stacking energy: -61.106 Base-Backbone interact. energy: -0.172 local terms energy: -77.046363 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -191.303524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.303524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.303524 (E_RNA) where: Base-Base interactions energy: -116.914 where: short stacking energy: -48.081 Base-Backbone interact. energy: -0.412 local terms energy: -73.977183 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -13.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -208.331524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.331524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.331524 (E_RNA) where: Base-Base interactions energy: -138.762 where: short stacking energy: -70.939 Base-Backbone interact. energy: -0.009 local terms energy: -69.560192 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -182.614691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.614691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.614691 (E_RNA) where: Base-Base interactions energy: -110.582 where: short stacking energy: -68.478 Base-Backbone interact. energy: -0.018 local terms energy: -72.015282 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -140.572136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.572136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.572136 (E_RNA) where: Base-Base interactions energy: -85.622 where: short stacking energy: -43.358 Base-Backbone interact. energy: 0.148 local terms energy: -55.097414 where: bonds (distance) C4'-P energy: -10.209 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -102.829437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.829437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.829437 (E_RNA) where: Base-Base interactions energy: -39.415 where: short stacking energy: -32.424 Base-Backbone interact. energy: -0.107 local terms energy: -63.306954 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -102.575690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.575690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.575690 (E_RNA) where: Base-Base interactions energy: -54.059 where: short stacking energy: -29.914 Base-Backbone interact. energy: -0.096 local terms energy: -48.419895 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -112.752597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.752597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.752597 (E_RNA) where: Base-Base interactions energy: -61.987 where: short stacking energy: -31.750 Base-Backbone interact. energy: -0.022 local terms energy: -50.743694 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -9.064 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -222.927618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.927618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.927618 (E_RNA) where: Base-Base interactions energy: -144.811 where: short stacking energy: -60.379 Base-Backbone interact. energy: -0.009 local terms energy: -78.107335 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -218.514494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.514494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.514494 (E_RNA) where: Base-Base interactions energy: -139.117 where: short stacking energy: -70.007 Base-Backbone interact. energy: 0.085 local terms energy: -79.482420 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -207.263170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.263170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.263170 (E_RNA) where: Base-Base interactions energy: -138.661 where: short stacking energy: -61.184 Base-Backbone interact. energy: -0.003 local terms energy: -68.599135 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -16.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -200.660410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.660410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.660410 (E_RNA) where: Base-Base interactions energy: -132.381 where: short stacking energy: -56.934 Base-Backbone interact. energy: -0.146 local terms energy: -68.134145 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -9.517 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: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -190.661989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.661989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.661989 (E_RNA) where: Base-Base interactions energy: -129.285 where: short stacking energy: -51.943 Base-Backbone interact. energy: -0.003 local terms energy: -61.373937 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -173.811229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.811229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.811229 (E_RNA) where: Base-Base interactions energy: -100.083 where: short stacking energy: -55.658 Base-Backbone interact. energy: -0.358 local terms energy: -73.370077 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -16.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -176.651424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.651424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.651424 (E_RNA) where: Base-Base interactions energy: -112.224 where: short stacking energy: -43.476 Base-Backbone interact. energy: 1.095 local terms energy: -65.522959 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -9.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -97.182128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.182128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.182128 (E_RNA) where: Base-Base interactions energy: -42.319 where: short stacking energy: -32.292 Base-Backbone interact. energy: -0.058 local terms energy: -54.805483 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -96.443089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.443089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.443089 (E_RNA) where: Base-Base interactions energy: -44.332 where: short stacking energy: -22.827 Base-Backbone interact. energy: -0.319 local terms energy: -51.791649 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -0.201 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: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -86.347319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.347319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.347319 (E_RNA) where: Base-Base interactions energy: -37.043 where: short stacking energy: -23.132 Base-Backbone interact. energy: -0.162 local terms energy: -49.141709 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -8.416 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -228.073562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.073562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.073562 (E_RNA) where: Base-Base interactions energy: -150.432 where: short stacking energy: -63.863 Base-Backbone interact. energy: -0.016 local terms energy: -77.624955 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -211.339584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.339584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.339584 (E_RNA) where: Base-Base interactions energy: -128.540 where: short stacking energy: -61.208 Base-Backbone interact. energy: -0.380 local terms energy: -82.418968 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -203.234003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.234003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.234003 (E_RNA) where: Base-Base interactions energy: -140.260 where: short stacking energy: -58.677 Base-Backbone interact. energy: -0.169 local terms energy: -62.804862 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -11.883 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -14.981 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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -207.161195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.161195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.161195 (E_RNA) where: Base-Base interactions energy: -131.194 where: short stacking energy: -67.232 Base-Backbone interact. energy: -0.213 local terms energy: -75.754423 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -189.348004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.348004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.348004 (E_RNA) where: Base-Base interactions energy: -111.320 where: short stacking energy: -50.843 Base-Backbone interact. energy: -1.398 local terms energy: -76.630061 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -16.129 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: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -177.063425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.063425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.063425 (E_RNA) where: Base-Base interactions energy: -105.934 where: short stacking energy: -59.999 Base-Backbone interact. energy: -0.168 local terms energy: -70.961497 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -9.804 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -180.426590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.426590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.426590 (E_RNA) where: Base-Base interactions energy: -114.383 where: short stacking energy: -54.721 Base-Backbone interact. energy: 0.348 local terms energy: -66.391972 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -92.978626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.978626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.978626 (E_RNA) where: Base-Base interactions energy: -31.254 where: short stacking energy: -28.660 Base-Backbone interact. energy: -0.499 local terms energy: -61.225620 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -87.038725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.038725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.038725 (E_RNA) where: Base-Base interactions energy: -45.036 where: short stacking energy: -20.498 Base-Backbone interact. energy: -0.119 local terms energy: -41.883407 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -1.591 tors. eta vs tors. theta energy: 1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -75.155881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.155881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.155881 (E_RNA) where: Base-Base interactions energy: -30.810 where: short stacking energy: -25.173 Base-Backbone interact. energy: -0.251 local terms energy: -44.094428 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -8.474 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: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -222.723479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.723479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.723479 (E_RNA) where: Base-Base interactions energy: -150.214 where: short stacking energy: -65.587 Base-Backbone interact. energy: -0.013 local terms energy: -72.497072 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -204.774656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.774656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.774656 (E_RNA) where: Base-Base interactions energy: -132.308 where: short stacking energy: -47.160 Base-Backbone interact. energy: -1.338 local terms energy: -71.128603 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -207.653093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.653093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.653093 (E_RNA) where: Base-Base interactions energy: -130.021 where: short stacking energy: -59.933 Base-Backbone interact. energy: -0.505 local terms energy: -77.127287 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -18.261 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: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -208.889179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.889179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.889179 (E_RNA) where: Base-Base interactions energy: -136.969 where: short stacking energy: -67.354 Base-Backbone interact. energy: -0.321 local terms energy: -71.598863 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -192.254011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.254011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.254011 (E_RNA) where: Base-Base interactions energy: -121.645 where: short stacking energy: -53.120 Base-Backbone interact. energy: 0.383 local terms energy: -70.992014 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -17.019 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: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -192.842848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.842848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.842848 (E_RNA) where: Base-Base interactions energy: -125.412 where: short stacking energy: -45.486 Base-Backbone interact. energy: -0.084 local terms energy: -67.346046 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -169.199782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.199782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.199782 (E_RNA) where: Base-Base interactions energy: -101.565 where: short stacking energy: -49.331 Base-Backbone interact. energy: -0.159 local terms energy: -67.475724 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -8.961 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -112.763183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.763183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.763183 (E_RNA) where: Base-Base interactions energy: -60.121 where: short stacking energy: -33.072 Base-Backbone interact. energy: -0.066 local terms energy: -52.576306 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -88.181677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.181677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.181677 (E_RNA) where: Base-Base interactions energy: -48.016 where: short stacking energy: -26.051 Base-Backbone interact. energy: -0.106 local terms energy: -40.060295 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: 3.656 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: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -83.526455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.526455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.526455 (E_RNA) where: Base-Base interactions energy: -29.132 where: short stacking energy: -29.132 Base-Backbone interact. energy: -0.002 local terms energy: -54.392894 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -10.633 flat angles P-C4'-P energy: -3.858 tors. eta vs tors. theta energy: -7.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -205.740470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.740470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.740470 (E_RNA) where: Base-Base interactions energy: -137.041 where: short stacking energy: -60.876 Base-Backbone interact. energy: -0.151 local terms energy: -68.548117 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -224.761326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.761326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.761326 (E_RNA) where: Base-Base interactions energy: -155.959 where: short stacking energy: -71.149 Base-Backbone interact. energy: -0.022 local terms energy: -68.779816 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -201.589944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.589944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.589944 (E_RNA) where: Base-Base interactions energy: -128.907 where: short stacking energy: -61.994 Base-Backbone interact. energy: -0.454 local terms energy: -72.229286 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -201.223280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.223280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.223280 (E_RNA) where: Base-Base interactions energy: -120.237 where: short stacking energy: -58.430 Base-Backbone interact. energy: -0.194 local terms energy: -80.792452 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -192.203318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.203318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.203318 (E_RNA) where: Base-Base interactions energy: -122.311 where: short stacking energy: -49.476 Base-Backbone interact. energy: -0.666 local terms energy: -69.225899 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -16.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -189.502619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.502619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.502619 (E_RNA) where: Base-Base interactions energy: -119.565 where: short stacking energy: -44.608 Base-Backbone interact. energy: -0.278 local terms energy: -69.659436 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -13.190 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: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -173.122726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.122726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.122726 (E_RNA) where: Base-Base interactions energy: -123.125 where: short stacking energy: -51.986 Base-Backbone interact. energy: -0.200 local terms energy: -49.797987 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -10.883 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -3.584 tors. eta vs tors. theta energy: -6.956 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: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -165.471069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.471069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.471069 (E_RNA) where: Base-Base interactions energy: -102.176 where: short stacking energy: -45.110 Base-Backbone interact. energy: -0.670 local terms energy: -62.625206 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -9.892 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: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -89.368630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.368630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.368630 (E_RNA) where: Base-Base interactions energy: -36.249 where: short stacking energy: -32.126 Base-Backbone interact. energy: -0.853 local terms energy: -52.266357 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: 1.347 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: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -89.123759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.123759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.123759 (E_RNA) where: Base-Base interactions energy: -39.132 where: short stacking energy: -35.722 Base-Backbone interact. energy: -0.050 local terms energy: -49.941439 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -6.140 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -213.078117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.078117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.078117 (E_RNA) where: Base-Base interactions energy: -136.434 where: short stacking energy: -57.188 Base-Backbone interact. energy: -0.614 local terms energy: -76.030680 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -216.458910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.458910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.458910 (E_RNA) where: Base-Base interactions energy: -143.803 where: short stacking energy: -64.121 Base-Backbone interact. energy: -0.030 local terms energy: -72.626455 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -211.784733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.784733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.784733 (E_RNA) where: Base-Base interactions energy: -137.253 where: short stacking energy: -73.594 Base-Backbone interact. energy: -0.004 local terms energy: -74.527220 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -11.236 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -199.547953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.547953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.547953 (E_RNA) where: Base-Base interactions energy: -133.454 where: short stacking energy: -61.543 Base-Backbone interact. energy: -0.055 local terms energy: -66.039072 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -190.606799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.606799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.606799 (E_RNA) where: Base-Base interactions energy: -123.746 where: short stacking energy: -54.091 Base-Backbone interact. energy: -0.226 local terms energy: -66.634174 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -18.439 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: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -182.057213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.057213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.057213 (E_RNA) where: Base-Base interactions energy: -114.734 where: short stacking energy: -46.893 Base-Backbone interact. energy: -0.572 local terms energy: -66.750680 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -7.080 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: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -154.171251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.171251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.171251 (E_RNA) where: Base-Base interactions energy: -94.910 where: short stacking energy: -39.525 Base-Backbone interact. energy: -0.717 local terms energy: -58.544719 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -11.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -168.752803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.752803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.752803 (E_RNA) where: Base-Base interactions energy: -106.181 where: short stacking energy: -51.590 Base-Backbone interact. energy: -0.057 local terms energy: -62.514466 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -72.555611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.555611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.555611 (E_RNA) where: Base-Base interactions energy: -25.139 where: short stacking energy: -16.883 Base-Backbone interact. energy: 0.864 local terms energy: -48.280313 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -9.823 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: 2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -82.740654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.740654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.740654 (E_RNA) where: Base-Base interactions energy: -29.427 where: short stacking energy: -27.508 Base-Backbone interact. energy: -0.294 local terms energy: -53.019292 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -6.805 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: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -222.866763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.866763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.866763 (E_RNA) where: Base-Base interactions energy: -153.797 where: short stacking energy: -63.832 Base-Backbone interact. energy: -0.149 local terms energy: -68.921552 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -14.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -207.882531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.882531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.882531 (E_RNA) where: Base-Base interactions energy: -134.766 where: short stacking energy: -59.153 Base-Backbone interact. energy: 0.077 local terms energy: -73.194226 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -12.508 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: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -209.582581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.582581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.582581 (E_RNA) where: Base-Base interactions energy: -131.687 where: short stacking energy: -64.666 Base-Backbone interact. energy: 0.024 local terms energy: -77.919682 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -209.414875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.414875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.414875 (E_RNA) where: Base-Base interactions energy: -144.945 where: short stacking energy: -66.304 Base-Backbone interact. energy: -0.053 local terms energy: -64.417662 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -194.642989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.642989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.642989 (E_RNA) where: Base-Base interactions energy: -124.386 where: short stacking energy: -56.268 Base-Backbone interact. energy: -0.008 local terms energy: -70.248187 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -209.780220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.780220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.780220 (E_RNA) where: Base-Base interactions energy: -129.444 where: short stacking energy: -60.674 Base-Backbone interact. energy: -0.250 local terms energy: -80.087033 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -183.576018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.576018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.576018 (E_RNA) where: Base-Base interactions energy: -119.591 where: short stacking energy: -49.723 Base-Backbone interact. energy: -0.202 local terms energy: -63.782731 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -8.230 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: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -153.074563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.074563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.074563 (E_RNA) where: Base-Base interactions energy: -96.119 where: short stacking energy: -46.468 Base-Backbone interact. energy: -1.304 local terms energy: -55.651154 where: bonds (distance) C4'-P energy: -7.985 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -7.346 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: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -88.280173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.280173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.280173 (E_RNA) where: Base-Base interactions energy: -42.866 where: short stacking energy: -32.609 Base-Backbone interact. energy: -0.125 local terms energy: -45.289701 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -1.169 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -75.382900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.382900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.382900 (E_RNA) where: Base-Base interactions energy: -35.880 where: short stacking energy: -32.510 Base-Backbone interact. energy: -0.174 local terms energy: -39.327999 where: bonds (distance) C4'-P energy: -10.044 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -2.840 tors. eta vs tors. theta energy: 0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -232.598346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.598346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.598346 (E_RNA) where: Base-Base interactions energy: -161.723 where: short stacking energy: -75.104 Base-Backbone interact. energy: -0.007 local terms energy: -70.868984 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -217.189743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.189743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.189743 (E_RNA) where: Base-Base interactions energy: -135.792 where: short stacking energy: -60.288 Base-Backbone interact. energy: -0.000 local terms energy: -81.397931 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -18.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -203.846258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.846258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.846258 (E_RNA) where: Base-Base interactions energy: -132.981 where: short stacking energy: -65.890 Base-Backbone interact. energy: -0.022 local terms energy: -70.842833 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -12.334 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: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -199.150390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.150390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.150390 (E_RNA) where: Base-Base interactions energy: -128.465 where: short stacking energy: -53.886 Base-Backbone interact. energy: -0.308 local terms energy: -70.377795 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -196.043673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.043673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.043673 (E_RNA) where: Base-Base interactions energy: -126.302 where: short stacking energy: -48.570 Base-Backbone interact. energy: -0.057 local terms energy: -69.685230 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -14.538 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: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -178.554585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.554585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.554585 (E_RNA) where: Base-Base interactions energy: -109.843 where: short stacking energy: -57.214 Base-Backbone interact. energy: 0.776 local terms energy: -69.487654 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -12.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -193.532700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.532700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.532700 (E_RNA) where: Base-Base interactions energy: -122.543 where: short stacking energy: -60.060 Base-Backbone interact. energy: 0.163 local terms energy: -71.152525 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -139.210037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.210037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.210037 (E_RNA) where: Base-Base interactions energy: -81.073 where: short stacking energy: -42.974 Base-Backbone interact. energy: 1.479 local terms energy: -59.615936 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -8.471 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: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -96.915353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.915353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.915353 (E_RNA) where: Base-Base interactions energy: -49.048 where: short stacking energy: -25.720 Base-Backbone interact. energy: -0.193 local terms energy: -47.674120 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -10.932 flat angles C4'-P-C4' energy: -6.355 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -1.360 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: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -107.791603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.791603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.791603 (E_RNA) where: Base-Base interactions energy: -51.472 where: short stacking energy: -28.596 Base-Backbone interact. energy: 0.001 local terms energy: -56.320756 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -11.376 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -5.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -225.363864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.363864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.363864 (E_RNA) where: Base-Base interactions energy: -148.338 where: short stacking energy: -64.214 Base-Backbone interact. energy: -0.026 local terms energy: -76.999440 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -19.432 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: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -207.264021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.264021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.264021 (E_RNA) where: Base-Base interactions energy: -132.666 where: short stacking energy: -66.755 Base-Backbone interact. energy: -0.612 local terms energy: -73.986286 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -9.687 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: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -199.238092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.238092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.238092 (E_RNA) where: Base-Base interactions energy: -126.838 where: short stacking energy: -61.129 Base-Backbone interact. energy: 0.387 local terms energy: -72.786389 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -194.000156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.000156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.000156 (E_RNA) where: Base-Base interactions energy: -124.393 where: short stacking energy: -59.773 Base-Backbone interact. energy: -0.017 local terms energy: -69.590224 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -15.869 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: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -183.293363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.293363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.293363 (E_RNA) where: Base-Base interactions energy: -118.491 where: short stacking energy: -47.874 Base-Backbone interact. energy: -0.561 local terms energy: -64.240620 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -4.966 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: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -194.768306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.768306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.768306 (E_RNA) where: Base-Base interactions energy: -124.216 where: short stacking energy: -50.606 Base-Backbone interact. energy: -0.301 local terms energy: -70.251117 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -16.188 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: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -177.080004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.080004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.080004 (E_RNA) where: Base-Base interactions energy: -115.002 where: short stacking energy: -60.349 Base-Backbone interact. energy: -0.009 local terms energy: -62.068398 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -14.748 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: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -147.135437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.135437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.135437 (E_RNA) where: Base-Base interactions energy: -95.246 where: short stacking energy: -43.871 Base-Backbone interact. energy: 0.961 local terms energy: -52.849782 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -102.789438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.789438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.789438 (E_RNA) where: Base-Base interactions energy: -50.865 where: short stacking energy: -27.172 Base-Backbone interact. energy: -0.226 local terms energy: -51.698883 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -90.159336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.159336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.159336 (E_RNA) where: Base-Base interactions energy: -29.909 where: short stacking energy: -20.069 Base-Backbone interact. energy: -0.395 local terms energy: -59.854893 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -219.561381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.561381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.561381 (E_RNA) where: Base-Base interactions energy: -147.629 where: short stacking energy: -67.492 Base-Backbone interact. energy: -0.038 local terms energy: -71.894443 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -19.080 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: 485 Temperature: 0.950000 Total energy: -223.824990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.824990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.824990 (E_RNA) where: Base-Base interactions energy: -146.975 where: short stacking energy: -70.770 Base-Backbone interact. energy: -0.001 local terms energy: -76.848993 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -201.589437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.589437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.589437 (E_RNA) where: Base-Base interactions energy: -134.335 where: short stacking energy: -56.371 Base-Backbone interact. energy: -0.261 local terms energy: -66.993045 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -198.173806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.173806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.173806 (E_RNA) where: Base-Base interactions energy: -126.252 where: short stacking energy: -59.320 Base-Backbone interact. energy: -0.578 local terms energy: -71.343265 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -14.045 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: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -187.108635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.108635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.108635 (E_RNA) where: Base-Base interactions energy: -118.608 where: short stacking energy: -42.918 Base-Backbone interact. energy: -0.126 local terms energy: -68.374386 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -10.494 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: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -190.057195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.057195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.057195 (E_RNA) where: Base-Base interactions energy: -122.876 where: short stacking energy: -55.638 Base-Backbone interact. energy: 1.409 local terms energy: -68.590796 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -177.384724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.384724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.384724 (E_RNA) where: Base-Base interactions energy: -117.207 where: short stacking energy: -54.401 Base-Backbone interact. energy: -0.181 local terms energy: -59.997092 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -10.084 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -9.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -148.187946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.187946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.187946 (E_RNA) where: Base-Base interactions energy: -88.937 where: short stacking energy: -41.266 Base-Backbone interact. energy: -0.274 local terms energy: -58.976833 where: bonds (distance) C4'-P energy: -7.151 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -84.567806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.567806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.567806 (E_RNA) where: Base-Base interactions energy: -33.055 where: short stacking energy: -28.236 Base-Backbone interact. energy: 1.325 local terms energy: -52.837817 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -73.133135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.133135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.133135 (E_RNA) where: Base-Base interactions energy: -30.468 where: short stacking energy: -29.435 Base-Backbone interact. energy: -0.271 local terms energy: -42.394130 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -9.588 flat angles P-C4'-P energy: -2.486 tors. eta vs tors. theta energy: -3.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -207.575470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.575470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.575470 (E_RNA) where: Base-Base interactions energy: -131.416 where: short stacking energy: -61.615 Base-Backbone interact. energy: 1.199 local terms energy: -77.358882 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -213.833061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.833061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.833061 (E_RNA) where: Base-Base interactions energy: -146.462 where: short stacking energy: -57.431 Base-Backbone interact. energy: -1.041 local terms energy: -66.329527 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -209.957905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.957905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.957905 (E_RNA) where: Base-Base interactions energy: -137.046 where: short stacking energy: -67.352 Base-Backbone interact. energy: -0.031 local terms energy: -72.880844 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -199.650404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.650404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.650404 (E_RNA) where: Base-Base interactions energy: -129.700 where: short stacking energy: -60.905 Base-Backbone interact. energy: -0.771 local terms energy: -69.179174 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -16.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -185.116793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.116793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.116793 (E_RNA) where: Base-Base interactions energy: -114.154 where: short stacking energy: -58.407 Base-Backbone interact. energy: -0.015 local terms energy: -70.948270 where: bonds (distance) C4'-P energy: -9.820 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -10.105 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: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -192.509409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.509409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.509409 (E_RNA) where: Base-Base interactions energy: -125.506 where: short stacking energy: -59.209 Base-Backbone interact. energy: -0.003 local terms energy: -67.000028 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -9.990 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -188.594940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.594940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.594940 (E_RNA) where: Base-Base interactions energy: -123.600 where: short stacking energy: -55.989 Base-Backbone interact. energy: -0.308 local terms energy: -64.686952 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -10.965 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -13.861 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: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -159.090780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.090780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.090780 (E_RNA) where: Base-Base interactions energy: -93.799 where: short stacking energy: -37.356 Base-Backbone interact. energy: -0.030 local terms energy: -65.262161 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -12.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -74.979618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.979618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.979618 (E_RNA) where: Base-Base interactions energy: -35.399 where: short stacking energy: -20.507 Base-Backbone interact. energy: 0.089 local terms energy: -39.669234 where: bonds (distance) C4'-P energy: -9.925 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: 2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -82.959235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.959235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.959235 (E_RNA) where: Base-Base interactions energy: -30.849 where: short stacking energy: -26.214 Base-Backbone interact. energy: -0.083 local terms energy: -52.027311 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -8.568 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -209.626332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.626332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.626332 (E_RNA) where: Base-Base interactions energy: -138.953 where: short stacking energy: -67.900 Base-Backbone interact. energy: -0.111 local terms energy: -70.562717 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -211.723682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.723682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.723682 (E_RNA) where: Base-Base interactions energy: -138.956 where: short stacking energy: -60.582 Base-Backbone interact. energy: -0.007 local terms energy: -72.760554 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -217.196498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.196498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.196498 (E_RNA) where: Base-Base interactions energy: -147.357 where: short stacking energy: -58.708 Base-Backbone interact. energy: -0.019 local terms energy: -69.820566 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -16.209 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: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -194.022884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.022884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.022884 (E_RNA) where: Base-Base interactions energy: -129.105 where: short stacking energy: -57.674 Base-Backbone interact. energy: -1.107 local terms energy: -63.810800 where: bonds (distance) C4'-P energy: -10.379 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -13.669 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: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -193.595364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.595364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.595364 (E_RNA) where: Base-Base interactions energy: -130.575 where: short stacking energy: -59.847 Base-Backbone interact. energy: -0.661 local terms energy: -62.358978 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -192.679989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.679989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.679989 (E_RNA) where: Base-Base interactions energy: -129.560 where: short stacking energy: -57.841 Base-Backbone interact. energy: -0.003 local terms energy: -63.117201 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -5.740 tors. eta vs tors. theta energy: -12.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -173.481195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.481195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.481195 (E_RNA) where: Base-Base interactions energy: -113.407 where: short stacking energy: -44.900 Base-Backbone interact. energy: -0.014 local terms energy: -60.059739 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -9.622 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: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -173.482712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.482712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.482712 (E_RNA) where: Base-Base interactions energy: -103.265 where: short stacking energy: -50.015 Base-Backbone interact. energy: -0.333 local terms energy: -69.885015 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -10.485 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: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -83.798539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.798539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.798539 (E_RNA) where: Base-Base interactions energy: -40.119 where: short stacking energy: -19.795 Base-Backbone interact. energy: -0.323 local terms energy: -43.356562 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -8.388 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -80.460285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.460285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.460285 (E_RNA) where: Base-Base interactions energy: -33.769 where: short stacking energy: -33.769 Base-Backbone interact. energy: 0.597 local terms energy: -47.289114 where: bonds (distance) C4'-P energy: -8.646 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -206.940890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.940890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.940890 (E_RNA) where: Base-Base interactions energy: -138.894 where: short stacking energy: -65.078 Base-Backbone interact. energy: -0.132 local terms energy: -67.914977 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -9.815 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -17.453 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: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -212.236954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.236954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.236954 (E_RNA) where: Base-Base interactions energy: -133.930 where: short stacking energy: -57.516 Base-Backbone interact. energy: -0.187 local terms energy: -78.119792 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -14.649 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: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -211.064846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.064846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.064846 (E_RNA) where: Base-Base interactions energy: -140.133 where: short stacking energy: -56.226 Base-Backbone interact. energy: -0.020 local terms energy: -70.911895 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -14.748 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: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -199.103708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.103708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.103708 (E_RNA) where: Base-Base interactions energy: -122.335 where: short stacking energy: -54.317 Base-Backbone interact. energy: -0.003 local terms energy: -76.766225 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -11.222 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: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -194.348476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.348476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.348476 (E_RNA) where: Base-Base interactions energy: -128.526 where: short stacking energy: -61.125 Base-Backbone interact. energy: -0.011 local terms energy: -65.811623 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -9.159 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: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -181.947922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.947922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.947922 (E_RNA) where: Base-Base interactions energy: -111.549 where: short stacking energy: -45.798 Base-Backbone interact. energy: -0.292 local terms energy: -70.107037 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -12.602 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: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -150.522575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.522575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.522575 (E_RNA) where: Base-Base interactions energy: -88.607 where: short stacking energy: -50.208 Base-Backbone interact. energy: -0.093 local terms energy: -61.822243 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -11.220 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: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -146.769556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.769556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.769556 (E_RNA) where: Base-Base interactions energy: -88.632 where: short stacking energy: -45.587 Base-Backbone interact. energy: -0.737 local terms energy: -57.400453 where: bonds (distance) C4'-P energy: -8.862 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -89.047543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.047543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.047543 (E_RNA) where: Base-Base interactions energy: -34.928 where: short stacking energy: -26.421 Base-Backbone interact. energy: 0.189 local terms energy: -54.308694 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -3.929 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: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -85.670921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.670921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.670921 (E_RNA) where: Base-Base interactions energy: -37.889 where: short stacking energy: -21.675 Base-Backbone interact. energy: -0.095 local terms energy: -47.686998 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -3.206 tors. eta vs tors. theta energy: -5.572 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: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -219.745059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.745059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.745059 (E_RNA) where: Base-Base interactions energy: -142.657 where: short stacking energy: -65.219 Base-Backbone interact. energy: -0.004 local terms energy: -77.084635 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -16.464 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: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -210.121674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.121674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.121674 (E_RNA) where: Base-Base interactions energy: -134.983 where: short stacking energy: -58.711 Base-Backbone interact. energy: -1.027 local terms energy: -74.110917 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -209.021881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.021881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.021881 (E_RNA) where: Base-Base interactions energy: -132.113 where: short stacking energy: -61.639 Base-Backbone interact. energy: 0.302 local terms energy: -77.210936 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -208.206820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.206820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.206820 (E_RNA) where: Base-Base interactions energy: -131.959 where: short stacking energy: -68.936 Base-Backbone interact. energy: 0.072 local terms energy: -76.319645 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -203.854442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.854442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.854442 (E_RNA) where: Base-Base interactions energy: -135.774 where: short stacking energy: -63.393 Base-Backbone interact. energy: -0.102 local terms energy: -67.978197 where: bonds (distance) C4'-P energy: -8.614 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -202.072617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.072617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.072617 (E_RNA) where: Base-Base interactions energy: -143.016 where: short stacking energy: -63.201 Base-Backbone interact. energy: -0.075 local terms energy: -58.981864 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -7.425 flat angles C4'-P-C4' energy: -10.913 flat angles P-C4'-P energy: -4.818 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: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -156.857700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.857700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.857700 (E_RNA) where: Base-Base interactions energy: -96.178 where: short stacking energy: -47.127 Base-Backbone interact. energy: -0.403 local terms energy: -60.276598 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -7.607 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: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -94.949976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.949976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.949976 (E_RNA) where: Base-Base interactions energy: -42.103 where: short stacking energy: -43.042 Base-Backbone interact. energy: -0.003 local terms energy: -52.843845 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -10.130 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -94.617620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.617620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.617620 (E_RNA) where: Base-Base interactions energy: -42.175 where: short stacking energy: -37.795 Base-Backbone interact. energy: -0.111 local terms energy: -52.331335 where: bonds (distance) C4'-P energy: -10.010 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -82.345040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.345040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.345040 (E_RNA) where: Base-Base interactions energy: -35.004 where: short stacking energy: -35.004 Base-Backbone interact. energy: -0.027 local terms energy: -47.314088 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -11.448 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -1.129 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -222.827115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.827115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.827115 (E_RNA) where: Base-Base interactions energy: -148.824 where: short stacking energy: -65.098 Base-Backbone interact. energy: -0.067 local terms energy: -73.936429 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -10.354 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: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -205.692795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.692795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.692795 (E_RNA) where: Base-Base interactions energy: -129.883 where: short stacking energy: -57.461 Base-Backbone interact. energy: -0.103 local terms energy: -75.707422 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -17.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -207.713432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.713432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.713432 (E_RNA) where: Base-Base interactions energy: -130.307 where: short stacking energy: -67.568 Base-Backbone interact. energy: -0.036 local terms energy: -77.371003 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -10.427 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: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -209.368695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.368695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.368695 (E_RNA) where: Base-Base interactions energy: -131.004 where: short stacking energy: -62.380 Base-Backbone interact. energy: -0.763 local terms energy: -77.602016 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -173.909467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.909467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.909467 (E_RNA) where: Base-Base interactions energy: -109.068 where: short stacking energy: -49.358 Base-Backbone interact. energy: -0.219 local terms energy: -64.622403 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -11.367 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: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -196.707421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.707421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.707421 (E_RNA) where: Base-Base interactions energy: -128.528 where: short stacking energy: -57.942 Base-Backbone interact. energy: 1.386 local terms energy: -69.565845 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -13.911 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: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -132.062698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.062698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.062698 (E_RNA) where: Base-Base interactions energy: -78.337 where: short stacking energy: -44.997 Base-Backbone interact. energy: 0.936 local terms energy: -54.661635 where: bonds (distance) C4'-P energy: -10.126 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -89.998372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.998372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.998372 (E_RNA) where: Base-Base interactions energy: -36.390 where: short stacking energy: -35.478 Base-Backbone interact. energy: -0.098 local terms energy: -53.510792 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -84.837411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.837411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.837411 (E_RNA) where: Base-Base interactions energy: -45.897 where: short stacking energy: -25.343 Base-Backbone interact. energy: -0.149 local terms energy: -38.791396 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -6.052 flat angles P-C4'-P energy: -5.210 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: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -74.483385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.483385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.483385 (E_RNA) where: Base-Base interactions energy: -32.857 where: short stacking energy: -19.580 Base-Backbone interact. energy: -0.219 local terms energy: -41.407251 where: bonds (distance) C4'-P energy: -9.406 bonds (distance) P-C4' energy: -10.650 flat angles C4'-P-C4' energy: -10.042 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -224.701512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.701512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.701512 (E_RNA) where: Base-Base interactions energy: -155.723 where: short stacking energy: -70.974 Base-Backbone interact. energy: -0.094 local terms energy: -68.885092 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -17.124 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: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -219.063339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.063339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.063339 (E_RNA) where: Base-Base interactions energy: -142.879 where: short stacking energy: -71.540 Base-Backbone interact. energy: -0.330 local terms energy: -75.853473 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -197.923636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.923636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.923636 (E_RNA) where: Base-Base interactions energy: -125.975 where: short stacking energy: -55.619 Base-Backbone interact. energy: 0.129 local terms energy: -72.077767 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -13.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -202.152755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.152755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.152755 (E_RNA) where: Base-Base interactions energy: -130.698 where: short stacking energy: -60.115 Base-Backbone interact. energy: -0.012 local terms energy: -71.443026 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -14.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -175.632256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.632256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.632256 (E_RNA) where: Base-Base interactions energy: -105.034 where: short stacking energy: -52.228 Base-Backbone interact. energy: -0.469 local terms energy: -70.128871 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -9.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -191.905786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.905786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.905786 (E_RNA) where: Base-Base interactions energy: -115.926 where: short stacking energy: -57.559 Base-Backbone interact. energy: -0.027 local terms energy: -75.952672 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -191.765300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.765300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.765300 (E_RNA) where: Base-Base interactions energy: -125.356 where: short stacking energy: -59.642 Base-Backbone interact. energy: -0.165 local terms energy: -66.244385 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -13.199 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: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -85.717231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.717231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.717231 (E_RNA) where: Base-Base interactions energy: -35.375 where: short stacking energy: -29.890 Base-Backbone interact. energy: -0.597 local terms energy: -49.745131 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -3.472 tors. eta vs tors. theta energy: -2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -78.907090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.907090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.907090 (E_RNA) where: Base-Base interactions energy: -34.094 where: short stacking energy: -13.692 Base-Backbone interact. energy: -0.664 local terms energy: -44.149682 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: 3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -84.267539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.267539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.267539 (E_RNA) where: Base-Base interactions energy: -35.658 where: short stacking energy: -31.884 Base-Backbone interact. energy: 0.083 local terms energy: -48.692845 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -10.930 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -208.454192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.454192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.454192 (E_RNA) where: Base-Base interactions energy: -135.267 where: short stacking energy: -58.330 Base-Backbone interact. energy: -0.856 local terms energy: -72.331056 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -16.808 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: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -229.492214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.492214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.492214 (E_RNA) where: Base-Base interactions energy: -154.865 where: short stacking energy: -66.820 Base-Backbone interact. energy: -0.010 local terms energy: -74.616678 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -19.021 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: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -214.053507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.053507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.053507 (E_RNA) where: Base-Base interactions energy: -144.607 where: short stacking energy: -63.599 Base-Backbone interact. energy: -0.628 local terms energy: -68.818480 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -4.893 tors. eta vs tors. theta energy: -18.345 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: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -215.393696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.393696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.393696 (E_RNA) where: Base-Base interactions energy: -145.597 where: short stacking energy: -70.042 Base-Backbone interact. energy: -0.027 local terms energy: -69.769229 where: bonds (distance) C4'-P energy: -9.707 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -10.169 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: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -196.818673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.818673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.818673 (E_RNA) where: Base-Base interactions energy: -128.367 where: short stacking energy: -65.547 Base-Backbone interact. energy: -0.030 local terms energy: -68.421481 where: bonds (distance) C4'-P energy: -11.066 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -15.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -161.993083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.993083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.993083 (E_RNA) where: Base-Base interactions energy: -96.962 where: short stacking energy: -52.338 Base-Backbone interact. energy: -0.114 local terms energy: -64.917335 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -12.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -165.438695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.438695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.438695 (E_RNA) where: Base-Base interactions energy: -97.052 where: short stacking energy: -43.826 Base-Backbone interact. energy: -0.300 local terms energy: -68.086896 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -12.708 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: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -91.032497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.032497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.032497 (E_RNA) where: Base-Base interactions energy: -38.905 where: short stacking energy: -36.533 Base-Backbone interact. energy: -0.100 local terms energy: -52.027941 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -6.089 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: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -97.469111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.469111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.469111 (E_RNA) where: Base-Base interactions energy: -37.438 where: short stacking energy: -37.438 Base-Backbone interact. energy: -0.074 local terms energy: -59.956596 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -5.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -82.312689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.312689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.312689 (E_RNA) where: Base-Base interactions energy: -32.907 where: short stacking energy: -29.060 Base-Backbone interact. energy: -0.198 local terms energy: -49.207630 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -9.891 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: 0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -224.008869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.008869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.008869 (E_RNA) where: Base-Base interactions energy: -138.988 where: short stacking energy: -67.699 Base-Backbone interact. energy: -1.639 local terms energy: -83.381933 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -223.072254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.072254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.072254 (E_RNA) where: Base-Base interactions energy: -142.449 where: short stacking energy: -70.764 Base-Backbone interact. energy: -0.017 local terms energy: -80.605402 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -21.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -215.665949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.665949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.665949 (E_RNA) where: Base-Base interactions energy: -142.861 where: short stacking energy: -61.551 Base-Backbone interact. energy: -0.124 local terms energy: -72.681428 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -16.670 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: 493 Temperature: 1.050000 Total energy: -198.178031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.178031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.178031 (E_RNA) where: Base-Base interactions energy: -121.733 where: short stacking energy: -53.568 Base-Backbone interact. energy: -0.000 local terms energy: -76.445138 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -18.412 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: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -200.883327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.883327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.883327 (E_RNA) where: Base-Base interactions energy: -126.835 where: short stacking energy: -61.016 Base-Backbone interact. energy: -0.144 local terms energy: -73.904435 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -15.455 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: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -165.313887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.313887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.313887 (E_RNA) where: Base-Base interactions energy: -101.910 where: short stacking energy: -50.149 Base-Backbone interact. energy: -0.141 local terms energy: -63.263094 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -9.453 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -15.393 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: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -154.208420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.208420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.208420 (E_RNA) where: Base-Base interactions energy: -92.915 where: short stacking energy: -46.434 Base-Backbone interact. energy: -0.146 local terms energy: -61.147627 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -9.657 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: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -89.481236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.481236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.481236 (E_RNA) where: Base-Base interactions energy: -40.104 where: short stacking energy: -38.133 Base-Backbone interact. energy: -0.254 local terms energy: -49.123853 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -85.699441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.699441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.699441 (E_RNA) where: Base-Base interactions energy: -45.928 where: short stacking energy: -21.046 Base-Backbone interact. energy: 0.399 local terms energy: -40.170200 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -6.427 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: 1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -80.617575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.617575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.617575 (E_RNA) where: Base-Base interactions energy: -30.858 where: short stacking energy: -19.338 Base-Backbone interact. energy: -2.806 local terms energy: -46.953388 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -10.521 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: 5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -231.265786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.265786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.265786 (E_RNA) where: Base-Base interactions energy: -150.693 where: short stacking energy: -80.799 Base-Backbone interact. energy: 0.590 local terms energy: -81.162898 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -204.946116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.946116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.946116 (E_RNA) where: Base-Base interactions energy: -136.062 where: short stacking energy: -54.583 Base-Backbone interact. energy: -0.789 local terms energy: -68.094934 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -16.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -220.560172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.560172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.560172 (E_RNA) where: Base-Base interactions energy: -149.431 where: short stacking energy: -66.813 Base-Backbone interact. energy: -0.009 local terms energy: -71.119935 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -225.702641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.702641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.702641 (E_RNA) where: Base-Base interactions energy: -155.073 where: short stacking energy: -68.019 Base-Backbone interact. energy: -0.152 local terms energy: -70.477399 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -191.488314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.488314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.488314 (E_RNA) where: Base-Base interactions energy: -124.092 where: short stacking energy: -59.581 Base-Backbone interact. energy: -0.032 local terms energy: -67.363855 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -176.617336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.617336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.617336 (E_RNA) where: Base-Base interactions energy: -111.546 where: short stacking energy: -52.033 Base-Backbone interact. energy: -0.002 local terms energy: -65.070200 where: bonds (distance) C4'-P energy: -9.713 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -12.991 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: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -121.697795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.697795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.697795 (E_RNA) where: Base-Base interactions energy: -72.239 where: short stacking energy: -23.825 Base-Backbone interact. energy: -0.738 local terms energy: -48.720621 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: 1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -162.129440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.129440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.129440 (E_RNA) where: Base-Base interactions energy: -95.067 where: short stacking energy: -51.065 Base-Backbone interact. energy: -0.081 local terms energy: -66.981660 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -86.256361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.256361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.256361 (E_RNA) where: Base-Base interactions energy: -32.684 where: short stacking energy: -32.684 Base-Backbone interact. energy: -0.239 local terms energy: -53.333858 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -9.640 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: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -96.622447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.622447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.622447 (E_RNA) where: Base-Base interactions energy: -45.429 where: short stacking energy: -27.206 Base-Backbone interact. energy: -0.219 local terms energy: -50.974228 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -0.888 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: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -222.623613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.623613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.623613 (E_RNA) where: Base-Base interactions energy: -139.811 where: short stacking energy: -72.358 Base-Backbone interact. energy: -0.710 local terms energy: -82.102647 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -21.900 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: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -223.738964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.738964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.738964 (E_RNA) where: Base-Base interactions energy: -144.777 where: short stacking energy: -74.473 Base-Backbone interact. energy: -0.004 local terms energy: -78.958484 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -22.098 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: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -202.317598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.317598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.317598 (E_RNA) where: Base-Base interactions energy: -133.679 where: short stacking energy: -49.586 Base-Backbone interact. energy: 0.147 local terms energy: -68.785017 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -12.765 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: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -205.357710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.357710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.357710 (E_RNA) where: Base-Base interactions energy: -134.564 where: short stacking energy: -58.734 Base-Backbone interact. energy: -0.004 local terms energy: -70.790095 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -177.988205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.988205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.988205 (E_RNA) where: Base-Base interactions energy: -117.389 where: short stacking energy: -53.852 Base-Backbone interact. energy: -0.086 local terms energy: -60.512968 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -8.449 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: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -175.362163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.362163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.362163 (E_RNA) where: Base-Base interactions energy: -109.969 where: short stacking energy: -54.308 Base-Backbone interact. energy: 0.076 local terms energy: -65.469087 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -12.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -141.327430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.327430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.327430 (E_RNA) where: Base-Base interactions energy: -80.736 where: short stacking energy: -43.846 Base-Backbone interact. energy: -0.001 local terms energy: -60.589745 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -11.375 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: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -95.439775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.439775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.439775 (E_RNA) where: Base-Base interactions energy: -45.013 where: short stacking energy: -28.150 Base-Backbone interact. energy: -0.410 local terms energy: -50.016926 where: bonds (distance) C4'-P energy: -9.933 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -150.148606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.148606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.148606 (E_RNA) where: Base-Base interactions energy: -82.423 where: short stacking energy: -40.989 Base-Backbone interact. energy: -0.057 local terms energy: -67.668975 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -79.301615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.301615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.301615 (E_RNA) where: Base-Base interactions energy: -39.385 where: short stacking energy: -15.572 Base-Backbone interact. energy: -0.502 local terms energy: -39.415212 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: 1.482 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: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -232.211492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.211492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.211492 (E_RNA) where: Base-Base interactions energy: -156.754 where: short stacking energy: -69.909 Base-Backbone interact. energy: -0.067 local terms energy: -75.390100 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -23.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -220.759214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.759214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.759214 (E_RNA) where: Base-Base interactions energy: -142.440 where: short stacking energy: -73.465 Base-Backbone interact. energy: -0.000 local terms energy: -78.319001 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -201.570038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.570038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.570038 (E_RNA) where: Base-Base interactions energy: -131.324 where: short stacking energy: -59.916 Base-Backbone interact. energy: -0.412 local terms energy: -69.833771 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -16.642 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: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -191.849730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.849730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.849730 (E_RNA) where: Base-Base interactions energy: -126.983 where: short stacking energy: -43.752 Base-Backbone interact. energy: -0.053 local terms energy: -64.813821 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -4.984 tors. eta vs tors. theta energy: -15.431 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: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -192.730413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.730413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.730413 (E_RNA) where: Base-Base interactions energy: -121.488 where: short stacking energy: -53.648 Base-Backbone interact. energy: -0.273 local terms energy: -70.970238 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -180.371351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.371351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.371351 (E_RNA) where: Base-Base interactions energy: -118.136 where: short stacking energy: -57.150 Base-Backbone interact. energy: 0.513 local terms energy: -62.748694 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -7.287 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: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -136.121581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.121581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.121581 (E_RNA) where: Base-Base interactions energy: -85.900 where: short stacking energy: -32.810 Base-Backbone interact. energy: -0.172 local terms energy: -50.048718 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -84.452923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.452923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.452923 (E_RNA) where: Base-Base interactions energy: -31.716 where: short stacking energy: -25.854 Base-Backbone interact. energy: -0.184 local terms energy: -52.552677 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -150.300274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.300274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.300274 (E_RNA) where: Base-Base interactions energy: -92.029 where: short stacking energy: -43.571 Base-Backbone interact. energy: -0.363 local terms energy: -57.908520 where: bonds (distance) C4'-P energy: -8.455 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -11.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -80.792035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.792035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.792035 (E_RNA) where: Base-Base interactions energy: -38.514 where: short stacking energy: -26.077 Base-Backbone interact. energy: -0.110 local terms energy: -42.167801 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -1.296 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -233.083577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.083577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.083577 (E_RNA) where: Base-Base interactions energy: -155.886 where: short stacking energy: -65.929 Base-Backbone interact. energy: -0.053 local terms energy: -77.145214 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -5.914 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: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -213.568425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.568425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.568425 (E_RNA) where: Base-Base interactions energy: -150.087 where: short stacking energy: -68.802 Base-Backbone interact. energy: -0.307 local terms energy: -63.174329 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -11.076 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -206.957462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.957462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.957462 (E_RNA) where: Base-Base interactions energy: -128.443 where: short stacking energy: -61.250 Base-Backbone interact. energy: 0.219 local terms energy: -78.733058 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -190.778860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.778860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.778860 (E_RNA) where: Base-Base interactions energy: -127.547 where: short stacking energy: -56.285 Base-Backbone interact. energy: -0.123 local terms energy: -63.108449 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -10.667 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: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -199.357552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.357552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.357552 (E_RNA) where: Base-Base interactions energy: -139.949 where: short stacking energy: -63.335 Base-Backbone interact. energy: 0.175 local terms energy: -59.583578 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -0.771 tors. eta vs tors. theta energy: -14.926 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: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -161.411608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.411608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.411608 (E_RNA) where: Base-Base interactions energy: -99.738 where: short stacking energy: -43.140 Base-Backbone interact. energy: -0.247 local terms energy: -61.426801 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -116.864759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.864759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.864759 (E_RNA) where: Base-Base interactions energy: -60.933 where: short stacking energy: -38.800 Base-Backbone interact. energy: -0.013 local terms energy: -55.918159 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -2.202 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -147.740839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.740839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.740839 (E_RNA) where: Base-Base interactions energy: -90.709 where: short stacking energy: -34.475 Base-Backbone interact. energy: 0.799 local terms energy: -57.830746 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -98.500974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.500974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.500974 (E_RNA) where: Base-Base interactions energy: -41.399 where: short stacking energy: -39.313 Base-Backbone interact. energy: -0.047 local terms energy: -57.054401 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -76.373677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.373677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.373677 (E_RNA) where: Base-Base interactions energy: -27.300 where: short stacking energy: -23.919 Base-Backbone interact. energy: -0.345 local terms energy: -48.729173 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -229.741545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.741545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.741545 (E_RNA) where: Base-Base interactions energy: -154.864 where: short stacking energy: -66.454 Base-Backbone interact. energy: -0.125 local terms energy: -74.751919 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -226.905535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.905535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.905535 (E_RNA) where: Base-Base interactions energy: -152.668 where: short stacking energy: -65.216 Base-Backbone interact. energy: -0.004 local terms energy: -74.233156 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -6.168 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: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -210.691351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.691351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.691351 (E_RNA) where: Base-Base interactions energy: -135.843 where: short stacking energy: -59.144 Base-Backbone interact. energy: -0.086 local terms energy: -74.762468 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -203.091052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.091052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.091052 (E_RNA) where: Base-Base interactions energy: -133.456 where: short stacking energy: -65.705 Base-Backbone interact. energy: -0.431 local terms energy: -69.204596 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -193.501307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.501307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.501307 (E_RNA) where: Base-Base interactions energy: -122.504 where: short stacking energy: -63.389 Base-Backbone interact. energy: -0.112 local terms energy: -70.885913 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -199.942672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.942672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.942672 (E_RNA) where: Base-Base interactions energy: -135.532 where: short stacking energy: -56.773 Base-Backbone interact. energy: 0.413 local terms energy: -64.823603 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -9.016 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -13.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -175.283649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.283649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.283649 (E_RNA) where: Base-Base interactions energy: -112.047 where: short stacking energy: -42.160 Base-Backbone interact. energy: -1.425 local terms energy: -61.811097 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -11.529 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: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -127.345220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.345220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.345220 (E_RNA) where: Base-Base interactions energy: -72.358 where: short stacking energy: -37.398 Base-Backbone interact. energy: -0.153 local terms energy: -54.834542 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -10.647 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -6.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -90.139393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.139393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.139393 (E_RNA) where: Base-Base interactions energy: -42.943 where: short stacking energy: -42.943 Base-Backbone interact. energy: -0.913 local terms energy: -46.284119 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -10.146 flat angles C4'-P-C4' energy: -8.896 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -93.149365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.149365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.149365 (E_RNA) where: Base-Base interactions energy: -40.368 where: short stacking energy: -28.793 Base-Backbone interact. energy: 0.613 local terms energy: -53.394660 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -227.749897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.749897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.749897 (E_RNA) where: Base-Base interactions energy: -152.369 where: short stacking energy: -64.975 Base-Backbone interact. energy: -0.029 local terms energy: -75.352158 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -211.413402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.413402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.413402 (E_RNA) where: Base-Base interactions energy: -137.510 where: short stacking energy: -66.468 Base-Backbone interact. energy: -0.073 local terms energy: -73.829791 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -215.640715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.640715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.640715 (E_RNA) where: Base-Base interactions energy: -143.126 where: short stacking energy: -59.973 Base-Backbone interact. energy: -0.019 local terms energy: -72.495879 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -18.404 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: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -199.839484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.839484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.839484 (E_RNA) where: Base-Base interactions energy: -125.287 where: short stacking energy: -59.587 Base-Backbone interact. energy: -0.490 local terms energy: -74.062602 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -15.729 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: 499 Temperature: 1.100000 Total energy: -200.481323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.481323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.481323 (E_RNA) where: Base-Base interactions energy: -123.526 where: short stacking energy: -58.920 Base-Backbone interact. energy: -0.061 local terms energy: -76.893848 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -16.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -196.661623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.661623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.661623 (E_RNA) where: Base-Base interactions energy: -140.373 where: short stacking energy: -60.527 Base-Backbone interact. energy: -0.010 local terms energy: -56.279214 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -10.688 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -14.742 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: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -185.322588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.322588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.322588 (E_RNA) where: Base-Base interactions energy: -125.034 where: short stacking energy: -51.214 Base-Backbone interact. energy: -0.137 local terms energy: -60.151203 where: bonds (distance) C4'-P energy: -7.511 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -13.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -95.226663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.226663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.226663 (E_RNA) where: Base-Base interactions energy: -40.609 where: short stacking energy: -32.624 Base-Backbone interact. energy: -0.283 local terms energy: -54.333754 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -91.066637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.066637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.066637 (E_RNA) where: Base-Base interactions energy: -45.534 where: short stacking energy: -28.866 Base-Backbone interact. energy: 0.232 local terms energy: -45.764881 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -3.507 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -95.174719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.174719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.174719 (E_RNA) where: Base-Base interactions energy: -45.461 where: short stacking energy: -33.314 Base-Backbone interact. energy: -0.166 local terms energy: -49.547259 where: bonds (distance) C4'-P energy: -9.543 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -3.644 tors. eta vs tors. theta energy: -6.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -216.188186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.188186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.188186 (E_RNA) where: Base-Base interactions energy: -142.574 where: short stacking energy: -72.194 Base-Backbone interact. energy: -0.092 local terms energy: -73.522216 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -18.524 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: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -223.259120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.259120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.259120 (E_RNA) where: Base-Base interactions energy: -149.480 where: short stacking energy: -57.611 Base-Backbone interact. energy: -0.357 local terms energy: -73.422604 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -18.909 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: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -207.710141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.710141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.710141 (E_RNA) where: Base-Base interactions energy: -139.408 where: short stacking energy: -60.105 Base-Backbone interact. energy: -0.062 local terms energy: -68.240298 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -14.674 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: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -201.227641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.227641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.227641 (E_RNA) where: Base-Base interactions energy: -129.034 where: short stacking energy: -63.895 Base-Backbone interact. energy: -0.038 local terms energy: -72.155787 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -11.524 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: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -168.524801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.524801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.524801 (E_RNA) where: Base-Base interactions energy: -103.500 where: short stacking energy: -47.397 Base-Backbone interact. energy: 0.024 local terms energy: -65.049019 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -13.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -194.521285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.521285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.521285 (E_RNA) where: Base-Base interactions energy: -131.881 where: short stacking energy: -62.923 Base-Backbone interact. energy: -0.019 local terms energy: -62.620822 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -200.175023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.175023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.175023 (E_RNA) where: Base-Base interactions energy: -134.229 where: short stacking energy: -60.675 Base-Backbone interact. energy: -0.292 local terms energy: -65.654141 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -103.269017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.269017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.269017 (E_RNA) where: Base-Base interactions energy: -55.935 where: short stacking energy: -44.786 Base-Backbone interact. energy: -0.291 local terms energy: -47.043701 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -7.044 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -6.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -91.084641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.084641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.084641 (E_RNA) where: Base-Base interactions energy: -38.447 where: short stacking energy: -29.809 Base-Backbone interact. energy: -0.000 local terms energy: -52.636882 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -10.620 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -77.418568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.418568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.418568 (E_RNA) where: Base-Base interactions energy: -25.979 where: short stacking energy: -25.979 Base-Backbone interact. energy: -0.032 local terms energy: -51.407288 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: 2.346 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: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -215.516950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.516950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.516950 (E_RNA) where: Base-Base interactions energy: -134.606 where: short stacking energy: -69.628 Base-Backbone interact. energy: -0.130 local terms energy: -80.781172 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -225.132688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.132688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.132688 (E_RNA) where: Base-Base interactions energy: -151.355 where: short stacking energy: -69.327 Base-Backbone interact. energy: -0.180 local terms energy: -73.597004 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -24.082 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: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -216.439945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.439945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.439945 (E_RNA) where: Base-Base interactions energy: -149.149 where: short stacking energy: -68.387 Base-Backbone interact. energy: -0.319 local terms energy: -66.971550 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -20.633 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: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -207.786035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.786035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.786035 (E_RNA) where: Base-Base interactions energy: -127.245 where: short stacking energy: -64.822 Base-Backbone interact. energy: -0.686 local terms energy: -79.854631 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -191.207138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.207138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.207138 (E_RNA) where: Base-Base interactions energy: -118.111 where: short stacking energy: -50.808 Base-Backbone interact. energy: -0.211 local terms energy: -72.884812 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -16.114 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: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -195.816338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.816338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.816338 (E_RNA) where: Base-Base interactions energy: -125.864 where: short stacking energy: -49.320 Base-Backbone interact. energy: -0.003 local terms energy: -69.948815 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -10.613 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -201.262467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.262467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.262467 (E_RNA) where: Base-Base interactions energy: -127.244 where: short stacking energy: -62.319 Base-Backbone interact. energy: -0.157 local terms energy: -73.861182 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -13.993 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: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -92.060821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.060821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.060821 (E_RNA) where: Base-Base interactions energy: -40.430 where: short stacking energy: -29.241 Base-Backbone interact. energy: -0.223 local terms energy: -51.407885 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -84.510232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.510232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.510232 (E_RNA) where: Base-Base interactions energy: -36.624 where: short stacking energy: -36.624 Base-Backbone interact. energy: -0.163 local terms energy: -47.723483 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -10.350 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -4.950 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -83.643180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.643180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.643180 (E_RNA) where: Base-Base interactions energy: -33.856 where: short stacking energy: -33.856 Base-Backbone interact. energy: -0.010 local terms energy: -49.777345 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -7.597 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 16538178 moves confirmed later: 19488706 all moves confirmed: 36026884 percent of confirmed moves: 4.503361 current total energy: -186.961551 recalc. total energy: -186.961551 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 16569652 moves confirmed later: 19524361 all moves confirmed: 36094013 percent of confirmed moves: 4.511752 current total energy: -163.058242 recalc. total energy: -163.058242 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14897061 moves confirmed later: 17285974 all moves confirmed: 32183035 percent of confirmed moves: 4.022879 current total energy: -196.944635 recalc. total energy: -196.944635 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 22574444 moves confirmed later: 27445717 all moves confirmed: 50020161 percent of confirmed moves: 6.252520 current total energy: -180.946091 recalc. total energy: -180.946091 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 19642768 moves confirmed later: 23562277 all moves confirmed: 43205045 percent of confirmed moves: 5.400631 current total energy: -133.579044 recalc. total energy: -133.579044 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 17305647 moves confirmed later: 20542364 all moves confirmed: 37848011 percent of confirmed moves: 4.731001 current total energy: -145.012253 recalc. total energy: -145.012253 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 21713269 moves confirmed later: 26306930 all moves confirmed: 48020199 percent of confirmed moves: 6.002525 current total energy: -43.524780 recalc. total energy: -43.524780 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 20555063 moves confirmed later: 24781207 all moves confirmed: 45336270 percent of confirmed moves: 5.667034 current total energy: -76.608390 recalc. total energy: -76.608390 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 23213578 moves confirmed later: 28243237 all moves confirmed: 51456815 percent of confirmed moves: 6.432102 current total energy: -36.789283 recalc. total energy: -36.789283 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 15409673 moves confirmed later: 18026075 all moves confirmed: 33435748 percent of confirmed moves: 4.179468 current total energy: -57.898396 recalc. total energy: -57.898396 out arg RESULTS//1/malat1-22mer-edc3b5db_01 Time of doing 8000000 iterations: 2261.847 seconds